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

• ChemBase ID: 229660
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: S(=O)(=O)(Nc1ccc(Br)cc1)c1cc(N)ccc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H11BrN2O2S/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: ZYTCICJMXGACNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150310
• PubChem SID: 164285570
• PubChem CID: 3568545

CALCULATED PROPERTIES

• Acid pKa: 7.810585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.398653
• LogD (pH = 7.4): 2.2770112
• Log P: 2.4007378
• Molar Refractivity: 75.2134 cm^3
• Polarizability: 29.149063 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%