3-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 337852
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1ccc(cc1)C)NC(C)C
• Canonical SMILES: Cc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C26H31N3O3S/c1-18(2)29-33(31,32)25-15-23(26(30)28-20(4)22-8-6-5-7-9-22)14-24(16-25)27-17-21-12-10-19(3)11-13-21/h5-16,18,20,27,29H,17H2,1-4H3,(H,28,30)/t20-/m0/s1
• InChIKey: GABVZAYPOBYNDA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-5-{[(4-methylphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]benzamide
• Synonyms: 3-[(isopropylamino)sulfonyl]-5-[(4-methylbenzyl)amino]-N-[(1S)-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.5022683
• LogD (pH = 7.4): 4.5012617
• Log P: 4.5023727
• Molar Refractivity: 135.1341 cm^3
• Polarizability: 51.56582 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.88
• LOG S: -6.97
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7