3-[(butan-2-yl)amino]-N-cyclopentyl-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 320385
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NC2CCCC2)c1)NC(CC)C)Nc1ccccc1
• Canonical SMILES: CCC(Nc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-3-16(2)23-20-13-17(22(26)24-18-9-7-8-10-18)14-21(15-20)29(27,28)25-19-11-5-4-6-12-19/h4-6,11-16,18,23,25H,3,7-10H2,1-2H3,(H,24,26)
• InChIKey: LPXHRDAKBNFPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)amino]-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: N-cyclopentyl-3-(phenylsulfamoyl)-5-(sec-butylamino)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-(sec-butylamino)-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6795416
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6547902
• LogD (pH = 7.4): 3.5004883
• Log P: 3.6586127
• Molar Refractivity: 117.1637 cm^3
• Polarizability: 45.006054 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: 4.32
• LOG S: -5.28
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6