4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 197981
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO6S/c1-4-19-16-24(29)34-26-18(3)23(15-14-22(19)26)33-27(30)25(20-8-6-5-7-9-20)28-35(31,32)21-12-10-17(2)11-13-21/h5-16,25,28H,4H2,1-3H3/t25-/m1/s1
• InChIKey: RMSAITZEKICTGS-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

Database IDs

• PubChem SID: 164253891
• PubChem CID: 3693447

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6021323
• LogD (pH = 7.4): 5.6017027
• Log P: 5.6021376
• Molar Refractivity: 132.5578 cm^3
• Polarizability: 51.802334 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds