methyl 3-(4-fluorobenzenesulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate

• ChemBase ID: 853014
• Molecular Formular: C19H16FN3O5S2
• Molecular Mass: 449.4758432
• Monoisotopic Mass: 449.05154085
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1scnc1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1cncs1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H16FN3O5S2/c1-28-19(25)13-6-12(9-22-18(24)17-10-21-11-29-17)7-15(8-13)23-30(26,27)16-4-2-14(20)3-5-16/h2-8,10-11,23H,9H2,1H3,(H,22,24)
• InChIKey: CXMMQQOJRMWCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorobenzenesulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(4-fluorobenzenesulfonamido)-5-[(1,3-thiazol-5-ylformamido)methyl]benzoate
• Synonyms: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-{[(1,3-thiazol-5-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.813011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1952405
• LogD (pH = 7.4): 2.073961
• Log P: 2.1971116
• Molar Refractivity: 108.7121 cm^3
• Polarizability: 41.538574 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -4.87
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 6