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

• ChemBase ID: 467889
• Molecular Formular: C27H31N3O5S
• Molecular Mass: 509.61714
• Monoisotopic Mass: 509.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1c(ccc(c1)OC)OC)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1)OC
• InChI: InChI=1S/C27H31N3O5S/c1-34-24-12-13-26(35-2)20(15-24)18-28-23-14-19(27(31)29-21-8-6-7-9-21)16-25(17-23)36(32,33)30-22-10-4-3-5-11-22/h3-5,10-17,21,28,30H,6-9,18H2,1-2H3,(H,29,31)
• InChIKey: NFDKLCUYWLKOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6792192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.76923
• LogD (pH = 7.4): 3.613641
• Log P: 3.771838
• Molar Refractivity: 141.0113 cm^3
• Polarizability: 54.11613 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: 4.56
• LOG S: -6.19
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7