Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3,5-Difluorobenzenesulfonamide
- DrugBank Accession Number
- DB02087
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,5-Difluorobenzenesulfonamide (DB02087)
- Weight
- Average: 193.171
Monoisotopic: 193.000905509 - Chemical Formula
- C6H5F2NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ACarbonic anhydrase 2 inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Aminosulfonyl compounds / Organofluorides / Organic oxides / Organic nitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- sulfonamide (CHEBI:42566)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- PTI28JEB8Q
- CAS number
- Not Available
- InChI Key
- MKQPOVUFDWKPNO-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
- IUPAC Name
- 3,5-difluorobenzene-1-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC(F)=CC(F)=C1
References
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.18 mg/mL ALOGPS logP 1.01 ALOGPS logP 0.86 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 8.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.65 m3·mol-1 Chemaxon Polarizability 14.87 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9781 Caco-2 permeable + 0.5304 P-glycoprotein substrate Non-substrate 0.9347 P-glycoprotein inhibitor I Non-inhibitor 0.943 P-glycoprotein inhibitor II Non-inhibitor 0.9868 Renal organic cation transporter Non-inhibitor 0.9134 CYP450 2C9 substrate Non-substrate 0.8354 CYP450 2D6 substrate Non-substrate 0.8326 CYP450 3A4 substrate Non-substrate 0.6982 CYP450 1A2 substrate Inhibitor 0.6052 CYP450 2C9 inhibitor Non-inhibitor 0.8099 CYP450 2D6 inhibitor Non-inhibitor 0.9119 CYP450 2C19 inhibitor Non-inhibitor 0.6945 CYP450 3A4 inhibitor Non-inhibitor 0.9515 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8215 Ames test Non AMES toxic 0.8571 Carcinogenicity Non-carcinogens 0.8187 Biodegradation Not ready biodegradable 0.9769 Rat acute toxicity 2.7671 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9516 hERG inhibition (predictor II) Non-inhibitor 0.9355
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01tc-4900000000-d66c9947b154b0c11620 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-ee579cbb4e9e66000831 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-b34011bdca10fb9ae1e5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-b3643bc0b52db81d9e75 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-d735de6efc9d9d5c7db5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00or-8900000000-5d25e637f05fa8a8423c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9700000000-62c742f44c49d2eaba9d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.07825 predictedDeepCCS 1.0 (2019) [M+H]+ 133.56044 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.25127 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the reversible hydration of carbon dioxide (PubMed:11327835, PubMed:11802772, PubMed:11831900, PubMed:12056894, PubMed:12171926, PubMed:1336460, PubMed:14736236, PubMed:15300855, PubMed:15453828, PubMed:15667203, PubMed:15865431, PubMed:16106378, PubMed:16214338, PubMed:16290146, PubMed:16686544, PubMed:16759856, PubMed:16807956, PubMed:17127057, PubMed:17251017, PubMed:17314045, PubMed:17330962, PubMed:17346964, PubMed:17540563, PubMed:17588751, PubMed:17705204, PubMed:18024029, PubMed:18162396, PubMed:18266323, PubMed:18374572, PubMed:18481843, PubMed:18618712, PubMed:18640037, PubMed:18942852, PubMed:1909891, PubMed:1910042, PubMed:19170619, PubMed:19186056, PubMed:19206230, PubMed:19520834, PubMed:19778001, PubMed:7761440, PubMed:7901850, PubMed:8218160, PubMed:8262987, PubMed:8399159, PubMed:8451242, PubMed:8485129, PubMed:8639494, PubMed:9265618, PubMed:9398308). Can also hydrate cyanamide to urea (PubMed:10550681, PubMed:11015219). Stimulates the chloride-bicarbonate exchange activity of SLC26A6 (PubMed:15990874). Essential for bone resorption and osteoclast differentiation (PubMed:15300855). Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption
- Specific Function
- arylesterase activity
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22