N-benzyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 290565
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: O=S(=O)(c1ccccc1[N+](=O)[O-])NCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H12N2O4S/c16-15(17)12-8-4-5-9-13(12)20(18,19)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: FCYOCKBPAZXLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-nitrobenzenesulfonamide
• Synonyms: N-Benzyl-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 42060-32-2
• PubChem SID: 180676096
• PubChem CID: 711154

CALCULATED PROPERTIES

• Acid pKa: 8.532422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.467053
• LogD (pH = 7.4): 2.4401553
• Log P: 2.4674098
• Molar Refractivity: 74.0457 cm^3
• Polarizability: 28.940516 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%