3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 557877
• Molecular Formular: C27H30ClN3O5S
• Molecular Mass: 544.0622
• Monoisotopic Mass: 543.15946976
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1c(c(c(cc1)OC)OC)Cl)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H30ClN3O5S/c1-35-24-13-12-18(25(28)26(24)36-2)17-29-22-14-19(27(32)30-20-8-6-7-9-20)15-23(16-22)37(33,34)31-21-10-4-3-5-11-21/h3-5,10-16,20,29,31H,6-9,17H2,1-2H3,(H,30,32)
• InChIKey: XYFGLMMHLVLSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: 3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-[(2-chloro-3,4-dimethoxybenzyl)amino]-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.679227
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.3732677
• LogD (pH = 7.4): 4.2176876
• Log P: 4.3758826
• Molar Refractivity: 145.8161 cm^3
• Polarizability: 56.036797 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.61
• LOG S: -6.73
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7