3-amino-N-(4-chlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229464
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1ccc(Cl)cc1)c1cc(N)ccc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H11ClN2O2S/c13-9-4-6-11(7-5-9)15-18(16,17)12-3-1-2-10(14)8-12/h1-8,15H,14H2
• InChIKey: XNIDHJLSQXPDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)benzenesulfonamide
• Synonyms: 3-Amino-N-(4-chloro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708212
• PubChem SID: 164285374
• PubChem CID: 3813113

CALCULATED PROPERTIES

• Acid pKa: 7.8100166
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2339425
• LogD (pH = 7.4): 2.112168
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.21146 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%