3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide

• ChemBase ID: 643783
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1N)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c19-17-14(6-4-10-20-17)12-21-26(24,25)16-9-3-5-13(11-16)18(23)22-15-7-1-2-8-15/h3-6,9-11,15,21H,1-2,7-8,12H2,(H2,19,20)(H,22,23)
• InChIKey: LSYSKIXXIDDPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide
• IUPAC Traditional name: 3-{[(2-aminopyridin-3-yl)methyl]sulfamoyl}-N-cyclopentylbenzamide
• Synonyms: 3-({[(2-aminopyridin-3-yl)methyl]amino}sulfonyl)-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869316
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5480978
• LogD (pH = 7.4): 1.4469498
• Log P: 1.5043031
• Molar Refractivity: 100.9705 cm^3
• Polarizability: 38.614803 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -3.37
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 5