3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 408090
• Molecular Formular: C28H28N4O3S
• Molecular Mass: 500.61192
• Monoisotopic Mass: 500.18821178
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)cc(c1)NCc1c(cc(cc1)C)C)Nc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H28N4O3S/c1-20-10-11-23(21(2)13-20)19-30-26-14-24(28(33)31-18-22-7-6-12-29-17-22)15-27(16-26)36(34,35)32-25-8-4-3-5-9-25/h3-17,30,32H,18-19H2,1-2H3,(H,31,33)
• InChIKey: AUMSYZUIVFFMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-[(2,4-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6798058
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1909704
• LogD (pH = 7.4): 4.106909
• Log P: 4.2661223
• Molar Refractivity: 144.2098 cm^3
• Polarizability: 54.653133 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.34
• LOG S: -6.86
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 8