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

• ChemBase ID: 197158
• Molecular Formular: C25H21NO6S
• Molecular Mass: 463.50234
• Monoisotopic Mass: 463.1089584
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)c1ccccc1
• InChI: InChI=1S/C25H21NO6S/c1-16-8-11-20(12-9-16)33(29,30)26-24(18-6-4-3-5-7-18)25(28)31-19-10-13-21-17(2)14-23(27)32-22(21)15-19/h3-15,24,26H,1-2H3/t24-/m1/s1
• InChIKey: PLBFLYWTDSQXKY-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253068
• PubChem CID: 3368223

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.644142
• LogD (pH = 7.4): 4.643713
• Log P: 4.644148
• Molar Refractivity: 122.9156 cm^3
• Polarizability: 48.199863 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds