N-acetylsulfanilyl chloride
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-acetylsulfanilyl chloride
- DrugBank Accession Number
- DB12337
- Background
ASC has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 233.67
Monoisotopic: 232.991342 - Chemical Formula
- C8H8ClNO3S
- Synonyms
- 4-(acetylamino)benzenesulfonyl chloride
- ASC
- External IDs
- NSC-127860
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Acetanilides
- Alternative Parents
- Benzenesulfonyl chlorides / N-acetylarylamines / Sulfonyls / Sulfonyl chlorides / Organosulfonic acids and derivatives / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Acetamide / Acetanilide / Aromatic homomonocyclic compound / Benzenesulfonyl chloride / Benzenesulfonyl group / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / N-acetylarylamine show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LIX4M9AIVM
- CAS number
- 121-60-8
- InChI Key
- GRDXCFKBQWDAJH-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
- IUPAC Name
- 4-acetamidobenzene-1-sulfonyl chloride
- SMILES
- CC(=O)NC1=CC=C(C=C1)S(Cl)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8481
- PubChem Substance
- 347828596
- ChemSpider
- 8168
- ChEMBL
- CHEMBL3185390
- ZINC
- ZINC000059245654
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
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.583 mg/mL ALOGPS logP 1.47 ALOGPS logP 1.16 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 13.39 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 55.12 m3·mol-1 Chemaxon Polarizability 21.26 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-231b37321119ab0527f1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0920000000-ddd34f65f0dcff887b69 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f79-0900000000-395bd44c7f9d1541d79d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0390000000-ca54b57eb3cbc96fe898 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-0960000000-08425d42aa918b1114df Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9400000000-7abe4c96cf88f818f587 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]- 144.6808 predictedDeepCCS 1.0 (2019) [M+H]+ 147.14865 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.34029 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:00 / Updated at June 12, 2020 16:53