N-(1-ethyl-2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl)benzenesulfonamide

• ChemBase ID: 714693
• Molecular Formular: C24H24N4O3S2
• Molecular Mass: 480.60236
• Monoisotopic Mass: 480.12898265
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N3Cc4c(scc4)CC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C24H24N4O3S2/c1-3-28-16(2)25-21-14-18(26-33(30,31)19-7-5-4-6-8-19)13-20(23(21)28)24(29)27-11-9-22-17(15-27)10-12-32-22/h4-8,10,12-14,26H,3,9,11,15H2,1-2H3
• InChIKey: SWWIIUXWTUFWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-2-methyl-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl)benzenesulfonamide
• IUPAC Traditional name: N-(1-ethyl-2-methyl-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl)benzenesulfonamide
• Synonyms: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-ethyl-2-methyl-1H-benzimidazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5762544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8740647
• LogD (pH = 7.4): 3.2118325
• Log P: 3.2925029
• Molar Refractivity: 129.681 cm^3
• Polarizability: 50.74447 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -5.74
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3