N-{4-[bis(2-methylpropyl)sulfamoyl]phenyl}acetamide

• ChemBase ID: 301430
• Molecular Formular: C16H26N2O3S
• Molecular Mass: 326.45424
• Monoisotopic Mass: 326.1664137
• SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC(C)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-12(2)10-18(11-13(3)4)22(20,21)16-8-6-15(7-9-16)17-14(5)19/h6-9,12-13H,10-11H2,1-5H3,(H,17,19)
• InChIKey: KXRUUOIJAQDSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[bis(2-methylpropyl)sulfamoyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[bis(2-methylpropyl)sulfamoyl]phenyl}acetamide
• Synonyms: 4'-(Diisobutylsulfamoyl)acetanilide

Database IDs

• MDL Number: MFCD00577472

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.478637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7529454
• LogD (pH = 7.4): 2.7529452
• Log P: 2.7529454
• Molar Refractivity: 90.3607 cm^3
• Polarizability: 35.217022 Å^3
• Polar Surface Area: 66.48 Å^2

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%