4-acetyl-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 233835
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OC)c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H15NO4S/c1-11(17)12-3-9-15(10-4-12)21(18,19)16-13-5-7-14(20-2)8-6-13/h3-10,16H,1-2H3
• InChIKey: BJHWCUFAXSXPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(4-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-(4-methoxyphenyl)benzenesulfonamide
• Synonyms: 4-acetyl-N-(4-methoxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02261917
• PubChem SID: 164289745
• PubChem CID: 2064047

CALCULATED PROPERTIES

• Acid pKa: 7.846717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.85916
• LogD (pH = 7.4): 1.7455003
• Log P: 1.8608874
• Molar Refractivity: 79.7562 cm^3
• Polarizability: 31.455687 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%