4-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-N-methylbenzene-1-sulfonamide

• ChemBase ID: 721433
• Molecular Formular: C13H17N3O4S2
• Molecular Mass: 343.42178
• Monoisotopic Mass: 343.06604804
• SMILES: S(=O)(=O)(c1ccc(c2n(CCS(=O)(=O)C)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCS(=O)(=O)C
• InChI: InChI=1S/C13H17N3O4S2/c1-14-22(19,20)12-5-3-11(4-6-12)13-15-7-8-16(13)9-10-21(2,17)18/h3-8,14H,9-10H2,1-2H3
• InChIKey: RKZGXGVXBMMIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methanesulfonylethyl)-1H-imidazol-2-yl]-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[1-(2-methanesulfonylethyl)imidazol-2-yl]-N-methylbenzenesulfonamide
• Synonyms: N-methyl-4-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.052726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.928174
• LogD (pH = 7.4): -0.40536213
• Log P: -0.3873785
• Molar Refractivity: 94.1331 cm^3
• Polarizability: 34.27593 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -1.57
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 5