4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 634655
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: S(=O)(=O)(c1ccc(CCn2c(c3c(ccs3)C)ncc2)cc1)N
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N3O2S2/c1-12-7-11-22-15(12)16-18-8-10-19(16)9-6-13-2-4-14(5-3-13)23(17,20)21/h2-5,7-8,10-11H,6,9H2,1H3,(H2,17,20,21)
• InChIKey: LNGUSTKUVAKSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.391833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7394955
• LogD (pH = 7.4): 3.0073857
• Log P: 3.0129566
• Molar Refractivity: 102.4677 cm^3
• Polarizability: 36.230175 Å^3
• Polar Surface Area: 77.98 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: 1.86
• LOG S: -3.32
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 5