N-benzylbenzenesulfonamide

• ChemBase ID: 90398
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(c1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C13H13NO2S/c15-17(16,13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12/h1-10,14H,11H2
• InChIKey: GRTPAOVVVLZLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylbenzenesulfonamide
• IUPAC Traditional name: N-benzylbenzenesulfonamide
• Synonyms: N-Benzylbenzenesulphonamide

Database IDs

• CAS Number: 837-18-3
• PubChem SID: 162077211
• PubChem CID: 95236

CALCULATED PROPERTIES

• Acid pKa: 10.170786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5274177
• LogD (pH = 7.4): 2.5267742
• Log P: 2.5274258
• Molar Refractivity: 67.7252 cm^3
• Polarizability: 27.029686 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant