methyl 2-[(5-benzenesulfonamido-1-ethyl-2-methyl-1H-1,3-benzodiazol-7-yl)formamido]acetate

• ChemBase ID: 424174
• Molecular Formular: C20H22N4O5S
• Molecular Mass: 430.47748
• Monoisotopic Mass: 430.13109082
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCC(=O)OC)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O5S/c1-4-24-13(2)22-17-11-14(23-30(27,28)15-8-6-5-7-9-15)10-16(19(17)24)20(26)21-12-18(25)29-3/h5-11,23H,4,12H2,1-3H3,(H,21,26)
• InChIKey: SSDVESFUUUCWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-benzenesulfonamido-1-ethyl-2-methyl-1H-1,3-benzodiazol-7-yl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(6-benzenesulfonamido-3-ethyl-2-methyl-1,3-benzodiazol-4-yl)formamido]acetate
• Synonyms: methyl N-({1-ethyl-2-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazol-7-yl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58697355
• LogD (pH = 7.4): 0.93427855
• Log P: 1.0141271
• Molar Refractivity: 110.7155 cm^3
• Polarizability: 44.02895 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.56
• LOG S: -4.52
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5