N-cyclopentyl-3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 830505
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: CCn1cncc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-22-13-19-11-16(22)12-20-26(24,25)17-9-5-6-14(10-17)18(23)21-15-7-3-4-8-15/h5-6,9-11,13,15,20H,2-4,7-8,12H2,1H3,(H,21,23)
• InChIKey: GRBFHYRGTMTBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclopentyl-3-{[(3-ethylimidazol-4-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-cyclopentyl-3-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8640527
• LogD (pH = 7.4): 1.3049121
• Log P: 1.3384591
• Molar Refractivity: 100.5911 cm^3
• Polarizability: 38.796738 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.13
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6