5-benzenesulfonamido-1-ethyl-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 391073
• Molecular Formular: C23H25N5O3S2
• Molecular Mass: 483.6063
• Monoisotopic Mass: 483.13988169
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC(c3nc(cs3)C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C23H25N5O3S2/c1-5-28-16(4)26-20-12-17(27-33(30,31)18-9-7-6-8-10-18)11-19(21(20)28)22(29)25-15(3)23-24-14(2)13-32-23/h6-13,15,27H,5H2,1-4H3,(H,25,29)
• InChIKey: HSRJZWMQVOWSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzenesulfonamido-1-ethyl-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzenesulfonamido-3-ethyl-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-ethyl-2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(phenylsulfonyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.119601
• LogD (pH = 7.4): 2.4669657
• Log P: 2.546819
• Molar Refractivity: 128.0952 cm^3
• Polarizability: 50.527153 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.91
• LOG S: -5.85
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5