N-methyl-2-[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide

• ChemBase ID: 389302
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: S(=O)(=O)(CCn1c(c2sc(cc2)c2ccccc2)ncc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2S2/c1-17-23(20,21)12-11-19-10-9-18-16(19)15-8-7-14(22-15)13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3
• InChIKey: KYEVUOYBUMESMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(5-phenylthiophen-2-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-[2-(5-phenylthiophen-2-yl)imidazol-1-yl]ethanesulfonamide
• Synonyms: N-methyl-2-[2-(5-phenyl-2-thienyl)-1H-imidazol-1-yl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.377717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9291369
• LogD (pH = 7.4): 2.188423
• Log P: 2.1933925
• Molar Refractivity: 101.9397 cm^3
• Polarizability: 37.856903 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.57
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5