8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 195988
• Molecular Formular: C32H27NO6S
• Molecular Mass: 553.62488
• Monoisotopic Mass: 553.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C32H27NO6S/c1-21-13-15-25(16-14-21)40(36,37)33-28(19-23-9-5-3-6-10-23)32(35)38-29-18-17-26-27(24-11-7-4-8-12-24)20-30(34)39-31(26)22(29)2/h3-18,20,28,33H,19H2,1-2H3/t28-/m0/s1
• InChIKey: ITVQGJHFYWFJEZ-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164251898
• PubChem CID: 1799812

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.580029
• LogD (pH = 7.4): 6.579613
• Log P: 6.5800343
• Molar Refractivity: 161.9825 cm^3
• Polarizability: 59.540348 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds