3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197323
• Molecular Formular: C34H31NO6S
• Molecular Mass: 581.67804
• Monoisotopic Mass: 581.18720872
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C34H31NO6S/c1-22-14-16-27(17-15-22)42(38,39)35-30(21-26-12-8-5-9-13-26)34(37)40-31-19-18-28-23(2)29(20-25-10-6-4-7-11-25)33(36)41-32(28)24(31)3/h4-19,30,35H,20-21H2,1-3H3/t30-/m1/s1
• InChIKey: IPSCHPPRKWYJMT-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253233
• PubChem CID: 1636221

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.420148
• LogD (pH = 7.4): 7.419732
• Log P: 7.4201536
• Molar Refractivity: 161.7649 cm^3
• Polarizability: 63.23095 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