4-{[2-(2-methylpropanamido)ethyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase ID: 820386
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCNC(=O)C(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCCNC(=O)C(C)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-11(2)15(20)17-9-10-18-24(22,23)14-7-5-13(6-8-14)16(21)19-12(3)4/h5-8,11-12,18H,9-10H2,1-4H3,(H,17,20)(H,19,21)
• InChIKey: NYAVWRICGMLSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methylpropanamido)ethyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-isopropyl-4-{[2-(2-methylpropanamido)ethyl]sulfamoyl}benzamide
• Synonyms: 4-({[2-(isobutyrylamino)ethyl]amino}sulfonyl)-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9160212
• LogD (pH = 7.4): 0.91480607
• Log P: 0.9160369
• Molar Refractivity: 92.8501 cm^3
• Polarizability: 36.270313 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.87
• LOG S: -2.54
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 7