1H-1,3-benzodiazole-2-sulfonamide

• ChemBase ID: 266815
• Molecular Formular: C7H7N3O2S
• Molecular Mass: 197.21438
• Monoisotopic Mass: 197.02589748
• SMILES: c1(S(=O)(=O)N)nc2c([nH]1)cccc2
• Canonical SMILES: NS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H7N3O2S/c8-13(11,12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H2,8,11,12)
• InChIKey: XRGHQBXKSHAQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-sulfonamide
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-sulfonamide
• Synonyms: 1H-1,3-benzodiazole-2-sulfonamide

Database IDs

• MDL Number: MFCD01580203
• PubChem SID: 164322725
• PubChem CID: 228459

CALCULATED PROPERTIES

• Acid pKa: 6.3344955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49816057
• LogD (pH = 7.4): -0.16689913
• Log P: 0.5497848
• Molar Refractivity: 46.5997 cm^3
• Polarizability: 19.9522 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%