4-{[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 817110
• Molecular Formular: C16H13N5O3S
• Molecular Mass: 355.37112
• Monoisotopic Mass: 355.0739103
• SMILES: c1(c2n(ccn2)Cc2ccc(S(=O)(=O)N)cc2)c2c(non2)ccc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C16H13N5O3S/c17-25(22,23)12-6-4-11(5-7-12)10-21-9-8-18-16(21)13-2-1-3-14-15(13)20-24-19-14/h1-9H,10H2,(H2,17,22,23)
• InChIKey: VEPKHNOFVNJZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-{[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4181061
• LogD (pH = 7.4): 1.7752159
• Log P: 1.7837486
• Molar Refractivity: 101.8584 cm^3
• Polarizability: 36.69675 Å^3
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.53
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 4