methyl 3-(quinoline-8-sulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate

• ChemBase ID: 450537
• Molecular Formular: C22H18N4O5S2
• Molecular Mass: 482.53212
• Monoisotopic Mass: 482.0718617
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1scnc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cncs1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H18N4O5S2/c1-31-22(28)16-8-14(11-25-21(27)18-12-23-13-32-18)9-17(10-16)26-33(29,30)19-6-2-4-15-5-3-7-24-20(15)19/h2-10,12-13,26H,11H2,1H3,(H,25,27)
• InChIKey: AHEHBAAUZKLUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(quinoline-8-sulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(quinoline-8-sulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• Synonyms: methyl 3-[(8-quinolinylsulfonyl)amino]-5-{[(1,3-thiazol-5-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.88269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.196472
• LogD (pH = 7.4): 1.7179097
• Log P: 2.2120645
• Molar Refractivity: 122.417 cm^3
• Polarizability: 48.3382 Å^3
• Polar Surface Area: 127.35 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: 3.13
• LOG S: -4.97
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 6