3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 579656
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: S(=O)(=O)(c1cc(n2c(c3ncc[nH]3)ncc2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc(c1)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C12H11N5O2S/c13-20(18,19)10-3-1-2-9(8-10)17-7-6-16-12(17)11-14-4-5-15-11/h1-8H,(H,14,15)(H2,13,18,19)
• InChIKey: NCKWCNCRDJQUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-(1H-imidazol-2-yl)imidazol-1-yl]benzenesulfonamide
• Synonyms: 3-(1H,1'H-2,2'-biimidazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.177935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5127538
• LogD (pH = 7.4): 0.6239704
• Log P: 0.6262862
• Molar Refractivity: 104.1861 cm^3
• Polarizability: 29.122938 Å^3
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.05
• Polar Surface Area: 106.66 Å^2
• Rotatable Bonds: 3