N-{4-[(4-butylphenyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 301727
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(CCC)c1ccc(cc1)NS(=O)(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H22N2O3S/c1-3-4-5-15-6-8-17(9-7-15)20-24(22,23)18-12-10-16(11-13-18)19-14(2)21/h6-13,20H,3-5H2,1-2H3,(H,19,21)
• InChIKey: XFHSFVACZVUXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-butylphenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4-butylphenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4'-(4-n-Butylphenylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD01213946

CALCULATED PROPERTIES

• Acid pKa: 8.0589695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5446882
• LogD (pH = 7.4): 3.470367
• Log P: 3.545749
• Molar Refractivity: 96.5974 cm^3
• Polarizability: 37.3541 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%