4-({3-[methyl(phenyl)amino]propyl}sulfamoyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 822721
• Molecular Formular: C20H27N3O3S
• Molecular Mass: 389.51168
• Monoisotopic Mass: 389.17731274
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCCN(c1ccccc1)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O3S/c1-16(2)22-20(24)17-10-12-19(13-11-17)27(25,26)21-14-7-15-23(3)18-8-5-4-6-9-18/h4-6,8-13,16,21H,7,14-15H2,1-3H3,(H,22,24)
• InChIKey: NEKOXFXJTNSULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[methyl(phenyl)amino]propyl}sulfamoyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-isopropyl-4-({3-[methyl(phenyl)amino]propyl}sulfamoyl)benzamide
• Synonyms: N-isopropyl-4-[({3-[methyl(phenyl)amino]propyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.353364
• LogD (pH = 7.4): 2.6145365
• Log P: 2.6203763
• Molar Refractivity: 109.6381 cm^3
• Polarizability: 42.05996 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.39
• LOG S: -4.94
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8