N-{5-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide

• ChemBase ID: 396901
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: c1(n(c2cc(NS(=O)(=O)C)c(cc2)OC)ccn1)c1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C14H15N5O3S/c1-22-12-4-3-10(9-11(12)18-23(2,20)21)19-8-7-17-14(19)13-15-5-6-16-13/h3-9,18H,1-2H3,(H,15,16)
• InChIKey: HRQRUPIUBAAGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• IUPAC Traditional name: N-{5-[2-(1H-imidazol-2-yl)imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• Synonyms: N-[5-(1H,1'H-2,2'-biimidazol-1-yl)-2-methoxyphenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.816088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12031922
• LogD (pH = 7.4): 0.11140397
• Log P: 0.23572333
• Molar Refractivity: 115.1746 cm^3
• Polarizability: 33.52375 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -2.82
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 4