3-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-4-methylbenzamide

• ChemBase ID: 865001
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1cc(C(=O)N)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1ccnc1c1ccc(cc1)S(=O)(=O)C)C(=O)N
• InChI: InChI=1S/C18H17N3O3S/c1-12-3-4-14(17(19)22)11-16(12)21-10-9-20-18(21)13-5-7-15(8-6-13)25(2,23)24/h3-11H,1-2H3,(H2,19,22)
• InChIKey: CMXVEWCJZOUHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]-4-methylbenzamide
• IUPAC Traditional name: 3-[2-(4-methanesulfonylphenyl)imidazol-1-yl]-4-methylbenzamide
• Synonyms: 4-methyl-3-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5926123
• LogD (pH = 7.4): 1.957147
• Log P: 1.9655508
• Molar Refractivity: 117.2312 cm^3
• Polarizability: 38.25265 Å^3
• Polar Surface Area: 95.05 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: 2.14
• LOG S: -3.62
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4