N-(4-{[3-(hydroxymethyl)-5-methoxyphenyl]sulfamoyl}phenyl)acetamide

• ChemBase ID: 301647
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(cc(c1)OC)CO
• Canonical SMILES: OCc1cc(OC)cc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H18N2O5S/c1-11(20)17-13-3-5-16(6-4-13)24(21,22)18-14-7-12(10-19)8-15(9-14)23-2/h3-9,18-19H,10H2,1-2H3,(H,17,20)
• InChIKey: CNJKYLBRGXEOGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(hydroxymethyl)-5-methoxyphenyl]sulfamoyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(hydroxymethyl)-5-methoxyphenyl]sulfamoyl}phenyl)acetamide
• Synonyms: 4'-(3,5-Dimethoxyphenylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD05137022

CALCULATED PROPERTIES

• Acid pKa: 7.7448387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7714178
• LogD (pH = 7.4): 0.63345593
• Log P: 0.77360046
• Molar Refractivity: 91.0323 cm^3
• Polarizability: 35.094456 Å^3
• Polar Surface Area: 104.73 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%