3-acetyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 258778
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-7(11)8-4-3-5-9(6-8)14(12,13)10-2/h3-6,10H,1-2H3
• InChIKey: LXXZAVZKXPUNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-acetyl-N-methylbenzenesulfonamide
• Synonyms: 3-acetyl-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11115718
• PubChem SID: 164314688
• PubChem CID: 8468005

CALCULATED PROPERTIES

• Acid pKa: 9.936078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36058608
• LogD (pH = 7.4): 0.35948223
• Log P: 0.36060017
• Molar Refractivity: 53.5154 cm^3
• Polarizability: 21.213564 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%