4-acetyl-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 231231
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C12H17NO3S/c1-4-13(5-2)17(15,16)12-8-6-11(7-9-12)10(3)14/h6-9H,4-5H2,1-3H3
• InChIKey: OKAAHYQTIYWBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N,N-diethylbenzenesulfonamide
• Synonyms: 4-Acetyl-N,N-diethyl-benzenesulfonamide

Database IDs

• CAS Number: 1658-97-5
• MDL Number: MFCD00579888
• PubChem SID: 164287141
• PubChem CID: 750432

CALCULATED PROPERTIES

• Acid pKa: 15.675944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2978921
• LogD (pH = 7.4): 1.2978921
• Log P: 1.2978921
• Molar Refractivity: 67.9093 cm^3
• Polarizability: 26.714437 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%