4-acetyl-N-propylbenzene-1-sulfonamide

• ChemBase ID: 238386
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H15NO3S/c1-3-8-12-16(14,15)11-6-4-10(5-7-11)9(2)13/h4-7,12H,3,8H2,1-2H3
• InChIKey: OIJSAULUVFXUGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-propylbenzenesulfonamide
• Synonyms: 4-acetyl-N-propylbenzenesulfonamide

Database IDs

• CAS Number: 620986-48-3
• MDL Number: MFCD02261911
• PubChem SID: 164294296
• PubChem CID: 2064043

CALCULATED PROPERTIES

• Acid pKa: 9.851388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2399133
• LogD (pH = 7.4): 1.2385724
• Log P: 1.2399305
• Molar Refractivity: 62.788 cm^3
• Polarizability: 24.8794 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%