Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
- DrugBank Accession Number
- DB07115
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide (DB07115)
- Weight
- Average: 374.863
Monoisotopic: 374.016176065 - Chemical Formula
- C14H15ClN2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 13 Not Available Humans - 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 / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Chlorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IPPUTOHDQOYDIL-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
- IUPAC Name
- N1-[(4-chlorophenyl)methyl]-N1-methylbenzene-1,4-disulfonamide
- SMILES
- CN(CC1=CC=C(Cl)C=C1)S(=O)(=O)C1=CC=C(C=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17414308
- PubChem Substance
- 99443586
- ChemSpider
- 11132454
- ZINC
- ZINC000009051936
- PDBe Ligand
- 4MD
- PDB Entries
- 3da2
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 0.0436 mg/mL ALOGPS logP 2.15 ALOGPS logP 1.96 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.54 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 89.58 m3·mol-1 Chemaxon Polarizability 35.6 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.996 Blood Brain Barrier + 0.8668 Caco-2 permeable - 0.5668 P-glycoprotein substrate Non-substrate 0.7452 P-glycoprotein inhibitor I Non-inhibitor 0.9117 P-glycoprotein inhibitor II Non-inhibitor 0.9204 Renal organic cation transporter Non-inhibitor 0.7941 CYP450 2C9 substrate Non-substrate 0.6848 CYP450 2D6 substrate Non-substrate 0.8224 CYP450 3A4 substrate Non-substrate 0.5789 CYP450 1A2 substrate Inhibitor 0.5199 CYP450 2C9 inhibitor Inhibitor 0.511 CYP450 2D6 inhibitor Non-inhibitor 0.8765 CYP450 2C19 inhibitor Inhibitor 0.5145 CYP450 3A4 inhibitor Non-inhibitor 0.5345 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6398 Ames test Non AMES toxic 0.787 Carcinogenicity Non-carcinogens 0.7137 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3693 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8892 hERG inhibition (predictor II) Non-inhibitor 0.7736
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zi0-1910000000-b385517649a441c30582 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-bb975da6d95f6da32e9d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-ecb1512e9aacaab4d40f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0349000000-be23c8f44d567f354ced Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1009000000-d919d0fabc9acef52547 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0036-3961000000-d0e078df5a7a5ded13cf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9002000000-580707909440f502ec94 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]- 179.57848 predictedDeepCCS 1.0 (2019) [M+H]+ 181.9365 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.6747 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Reversible hydration of carbon dioxide
- Specific Function
- carbonate dehydratase activity
- Gene Name
- CA13
- Uniprot ID
- Q8N1Q1
- Uniprot Name
- Carbonic anhydrase 13
- Molecular Weight
- 29442.895 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52