3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 196118
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)c1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-16-10-12-21(13-11-16)35(31,32)28-25(20-8-6-5-7-9-20)27(30)34-23-15-17(2)14-22-24(23)18(3)19(4)26(29)33-22/h5-15,25,28H,1-4H3/t25-/m1/s1
• InChIKey: GLIRJZNWXXRCDY-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

Database IDs

• PubChem SID: 164252028
• PubChem CID: 3746107

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.553114
• LogD (pH = 7.4): 5.552685
• Log P: 5.5531197
• Molar Refractivity: 132.3139 cm^3
• Polarizability: 51.802284 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds