3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase ID: 744198
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cnccc2)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)Nc1cccnc1
• InChI: InChI=1S/C17H17N5O3S/c23-17(22-15-4-2-7-18-11-15)13-3-1-5-16(9-13)26(24,25)21-8-6-14-10-19-12-20-14/h1-5,7,9-12,21H,6,8H2,(H,19,20)(H,22,23)
• InChIKey: VOVVHZXQVYXLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[2-(1H-imidazol-4-yl)ethyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• Synonyms: 3-({[2-(1H-imidazol-4-yl)ethyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860908
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21483032
• LogD (pH = 7.4): 0.54800594
• Log P: 0.60165274
• Molar Refractivity: 98.2338 cm^3
• Polarizability: 37.44265 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.62
• LOG S: -2.44
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6