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

• ChemBase ID: 198002
• Molecular Formular: C33H29NO6S
• Molecular Mass: 567.65146
• Monoisotopic Mass: 567.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C33H29NO6S/c1-22-13-16-27(17-14-22)41(37,38)34-30(20-25-11-7-4-8-12-25)33(36)39-26-15-18-28-23(2)29(32(35)40-31(28)21-26)19-24-9-5-3-6-10-24/h3-18,21,30,34H,19-20H2,1-2H3/t30-/m1/s1
• InChIKey: OLIXEDKWAOLCDG-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253912
• PubChem CID: 1752175

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.906727
• LogD (pH = 7.4): 6.906311
• Log P: 6.906732
• Molar Refractivity: 156.7237 cm^3
• Polarizability: 61.464275 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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