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

• ChemBase ID: 301470
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(c1ccccc1)N(S(=O)(=O)c1ccc(NC(=O)C)cc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c1-3-19(13-15-7-5-4-6-8-15)23(21,22)17-11-9-16(10-12-17)18-14(2)20/h4-12H,3,13H2,1-2H3,(H,18,20)
• InChIKey: LKQCULAVYARNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[benzyl(ethyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[benzyl(ethyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4'-(N-Benzyl-N-ethylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD01213942

CALCULATED PROPERTIES

• Acid pKa: 13.47768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3456202
• LogD (pH = 7.4): 2.34562
• Log P: 2.3456202
• Molar Refractivity: 92.2335 cm^3
• Polarizability: 35.595867 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• 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%