methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(1,3-thiazol-4-yl)acetamido]methyl}benzoate

• ChemBase ID: 563607
• Molecular Formular: C20H18FN3O5S2
• Molecular Mass: 463.5024232
• Monoisotopic Mass: 463.06719091
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1ncsc1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2ncsc2)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O5S2/c1-29-20(26)14-6-13(10-22-19(25)9-17-11-30-12-23-17)7-16(8-14)24-31(27,28)18-4-2-15(21)3-5-18/h2-8,11-12,24H,9-10H2,1H3,(H,22,25)
• InChIKey: DSRKLRBHNPUGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(1,3-thiazol-4-yl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(1,3-thiazol-4-yl)acetamido]methyl}benzoate
• Synonyms: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-{[(1,3-thiazol-4-ylacetyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 7.813024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4286222
• LogD (pH = 7.4): 2.3075385
• Log P: 2.430688
• Molar Refractivity: 112.6074 cm^3
• Polarizability: 43.54389 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -4.52