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

• ChemBase ID: 229003
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)C)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H15NO3S/c1-11-3-9-15(10-4-11)20(18,19)16-14-7-5-13(6-8-14)12(2)17/h3-10,16H,1-2H3
• InChIKey: FPXRFFCKWPPNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-acetylphenyl)-4-methylbenzenesulfonamide
• Synonyms: N-(4-Acetyl-phenyl)-4-methyl-benzenesulfonamide

Database IDs

• CAS Number: 5317-94-2
• MDL Number: MFCD00426999
• PubChem SID: 164284913
• PubChem CID: 563797

CALCULATED PROPERTIES

• Acid pKa: 7.8146396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5301206
• LogD (pH = 7.4): 2.409215
• Log P: 2.53198
• Molar Refractivity: 78.3342 cm^3
• Polarizability: 30.686556 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%