N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 411490
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(NC(c1ncncc1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1ccncn1)C)NC1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13(17-9-10-19-12-20-17)22-26(24,25)16-8-4-5-14(11-16)18(23)21-15-6-2-3-7-15/h4-5,8-13,15,22H,2-3,6-7H2,1H3,(H,21,23)
• InChIKey: HTPWDFBHXIEWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclopentyl-3-{[1-(pyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-cyclopentyl-3-{[(1-pyrimidin-4-ylethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6831305
• LogD (pH = 7.4): 1.6818225
• Log P: 1.6831697
• Molar Refractivity: 98.7495 cm^3
• Polarizability: 38.431046 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 5