4-acetyl-N-butylbenzene-1-sulfonamide

• ChemBase ID: 233836
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H17NO3S/c1-3-4-9-13-17(15,16)12-7-5-11(6-8-12)10(2)14/h5-8,13H,3-4,9H2,1-2H3
• InChIKey: XRIBAEPEBGCNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-butylbenzenesulfonamide
• Synonyms: 4-acetyl-N-butylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04635927
• PubChem SID: 164289746
• PubChem CID: 2452322

CALCULATED PROPERTIES

• Acid pKa: 9.8513565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6844821
• LogD (pH = 7.4): 1.6831409
• Log P: 1.6844991
• Molar Refractivity: 67.389 cm^3
• Polarizability: 26.714619 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%