N-{4-[(3,4-dimethylphenyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 301463
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: Cc1ccc(cc1C)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H18N2O3S/c1-11-4-5-15(10-12(11)2)18-22(20,21)16-8-6-14(7-9-16)17-13(3)19/h4-10,18H,1-3H3,(H,17,19)
• InChIKey: XTBWHDGXIYEPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3,4-dimethylphenyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(3,4-dimethylphenyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4'-(3,4-Dimethylphenylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD00861896

CALCULATED PROPERTIES

• Acid pKa: 8.076161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7244446
• LogD (pH = 7.4): 2.6527133
• Log P: 2.7254643
• Molar Refractivity: 87.8356 cm^3
• Polarizability: 33.600513 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• 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%