4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 380988
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c1(c2n(ccn2)CC)n(c2ccc(S(=O)(=O)N)cc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H15N5O2S/c1-2-18-9-7-16-13(18)14-17-8-10-19(14)11-3-5-12(6-4-11)22(15,20)21/h3-10H,2H2,1H3,(H2,15,20,21)
• InChIKey: LGMUZJKQQATNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]benzenesulfonamide
• Synonyms: 4-(1'-ethyl-1H,1'H-2,2'-biimidazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1173328
• LogD (pH = 7.4): 1.2053398
• Log P: 1.2067702
• Molar Refractivity: 113.8314 cm^3
• Polarizability: 32.715023 Å^3
• Polar Surface Area: 95.8 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: 1.52
• LOG S: -2.81
• Polar Surface Area: 95.8 Å^2
• Rotatable Bonds: 4