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

• ChemBase ID: 21490
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: S(=O)(=O)(Nc1ccc(Cl)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2
• InChIKey: RBJGYDGKXTYSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16803-92-2
• MDL Number: MFCD02056459
• PubChem SID: 160984797
• PubChem CID: 788021

CALCULATED PROPERTIES

• Acid pKa: 8.436069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2353625
• LogD (pH = 7.4): 2.2023265
• Log P: 2.2360299
• Molar Refractivity: 72.3954 cm^3
• Polarizability: 28.210651 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%