N-(4-acetylphenyl)-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 229004
• Molecular Formular: C14H12ClNO3S
• Molecular Mass: 309.76798
• Monoisotopic Mass: 309.02264193
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)C)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H12ClNO3S/c1-10(17)11-2-6-13(7-3-11)16-20(18,19)14-8-4-12(15)5-9-14/h2-9,16H,1H3
• InChIKey: GKSOCGFNKXLNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-acetylphenyl)-4-chlorobenzenesulfonamide
• Synonyms: N-(4-Acetyl-phenyl)-4-chloro-benzenesulfonamide

Database IDs

• CAS Number: 72178-38-2
• MDL Number: MFCD00424664
• PubChem SID: 164284914
• PubChem CID: 837726

CALCULATED PROPERTIES

• Acid pKa: 7.6591454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6199462
• LogD (pH = 7.4): 2.4585454
• Log P: 2.6226032
• Molar Refractivity: 78.0978 cm^3
• Polarizability: 30.826818 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%