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

• ChemBase ID: 57665
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1cc(Cl)ccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H,14H2
• InChIKey: ZVOMLEQGMOLOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19837-81-1
• MDL Number: MFCD03147576
• PubChem SID: 162062428
• PubChem CID: 2357660

CALCULATED PROPERTIES

• Acid pKa: 8.32082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2352762
• LogD (pH = 7.4): 2.1927128
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.21953 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%