4-{[2-(pyridin-2-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 521123
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: S(=O)(=O)(c1ccc(Cn2c(ncc2)c2ncccc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1ccnc1c1ccccn1
• InChI: InChI=1S/C15H14N4O2S/c16-22(20,21)13-6-4-12(5-7-13)11-19-10-9-18-15(19)14-3-1-2-8-17-14/h1-10H,11H2,(H2,16,20,21)
• InChIKey: JXRVJNXPLKNZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyridin-2-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(pyridin-2-yl)imidazol-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-[(2-pyridin-2-yl-1H-imidazol-1-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6000141
• LogD (pH = 7.4): 1.601477
• Log P: 1.6019039
• Molar Refractivity: 93.2527 cm^3
• Polarizability: 33.145138 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -1.75
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4