4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 196425
• Molecular Formular: C26H23NO6S
• Molecular Mass: 477.52892
• Monoisotopic Mass: 477.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)c1ccccc1
• InChI: InChI=1S/C26H23NO6S/c1-16-9-11-20(12-10-16)34(30,31)27-24(19-7-5-4-6-8-19)26(29)32-22-14-13-21-17(2)15-23(28)33-25(21)18(22)3/h4-15,24,27H,1-3H3/t24-/m1/s1
• InChIKey: MGPONLWVSKOZGE-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252335
• PubChem CID: 3691968

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1575637
• LogD (pH = 7.4): 5.157134
• Log P: 5.157569
• Molar Refractivity: 127.9568 cm^3
• Polarizability: 49.96411 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