Metabolite 4-Chlorobenzenesulfonamide
- Name
- 4-Chlorobenzenesulfonamide
- Description
- Not Available
- Structure
Structure for 4-Chlorobenzenesulfonamide
- Synonyms
- 4-Chlorobenzenesulfonamide / 4-Chlorophenylsulfonamide / p-Chlorobenzene sulfonamide / p-Chlorobenzenesulfonamide
- External IDs
- ADD 55051
- UNII
- Not Available
- CAS number
- 98-64-6
- Weight
- Average: 191.635
Monoisotopic: 190.980776838 - Chemical Formula
- C6H6ClNO2S
- InChI Key
- HHHDJHHNEURCNV-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
- IUPAC Name
- 4-chlorobenzene-1-sulfonamide
- SMILES
- NS(=O)(=O)C1=CC=C(Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.0364495 predictedDarkChem Lite v0.1.0 [M-H]- 131.0768495 predictedDarkChem Lite v0.1.0 [M-H]- 129.50345 predictedDeepCCS 1.0 (2019) [M+H]+ 132.2972 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.16533 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061173
- ChemSpider
- 60188
- BindingDB
- 50025093
- ChEBI
- 143298
- ChEMBL
- CHEMBL804
- ZINC
- ZINC000000004726
- Predicted Properties
Property Value Source Water Solubility 1.52 mg/mL ALOGPS logP 1.04 ALOGPS logP 1.18 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 9.68 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 43.02 m3·mol-1 Chemaxon Polarizability 16.96 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