3-acetyl-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 258777
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S(=O)(=O)(c1cc(C(=O)C)ccc1)N(C)C
• Canonical SMILES: CC(=O)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13NO3S/c1-8(12)9-5-4-6-10(7-9)15(13,14)11(2)3/h4-7H,1-3H3
• InChIKey: BJYOVMIYBUJTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-acetyl-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-acetyl-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11124988
• PubChem SID: 164314687
• PubChem CID: 8467950

CALCULATED PROPERTIES

• Acid pKa: 15.740987
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58427626
• LogD (pH = 7.4): 0.58427626
• Log P: 0.58427626
• Molar Refractivity: 58.4121 cm^3
• Polarizability: 23.045128 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%