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

• ChemBase ID: 195862
• Molecular Formular: C32H27NO7S
• Molecular Mass: 569.62428
• Monoisotopic Mass: 569.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C32H27NO7S/c1-21-8-15-26(16-9-21)41(36,37)33-29(18-22-6-4-3-5-7-22)32(35)39-25-14-17-27-28(20-31(34)40-30(27)19-25)23-10-12-24(38-2)13-11-23/h3-17,19-20,29,33H,18H2,1-2H3/t29-/m1/s1
• InChIKey: RIDYJGRPDBDCNI-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251772
• PubChem CID: 1799548

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.9089365
• LogD (pH = 7.4): 5.90852
• Log P: 5.9089417
• Molar Refractivity: 163.4045 cm^3
• Polarizability: 60.296535 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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