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

• ChemBase ID: 301303
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)CO)CO
• Canonical SMILES: OCc1cc(ccc1CO)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H18N2O5S/c1-11(21)17-14-4-6-16(7-5-14)24(22,23)18-15-3-2-12(9-19)13(8-15)10-20/h2-8,18-20H,9-10H2,1H3,(H,17,21)
• InChIKey: OSJKSPKWUWEGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02576014

CALCULATED PROPERTIES

• Acid pKa: 7.900234
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.16239436
• LogD (pH = 7.4): 0.060024858
• Log P: 0.16392194
• Molar Refractivity: 91.385 cm^3
• Polarizability: 35.034195 Å^3
• Polar Surface Area: 115.73 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%