N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 708014
• Molecular Formular: C25H26FN3O3S
• Molecular Mass: 467.5556432
• Monoisotopic Mass: 467.16789093
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1ccc(F)cc1)Nc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H26FN3O3S/c26-20-12-10-18(11-13-20)17-27-23-14-19(25(30)28-21-6-4-5-7-21)15-24(16-23)33(31,32)29-22-8-2-1-3-9-22/h1-3,8-16,21,27,29H,4-7,17H2,(H,28,30)
• InChIKey: SWANAHJRVQEGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-N-cyclopentyl-5-[(4-fluorobenzyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6792364
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.227257
• LogD (pH = 7.4): 4.07169
• Log P: 4.2298827
• Molar Refractivity: 128.3013 cm^3
• Polarizability: 48.740463 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.54
• LOG S: -6.63
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7