3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196379
• Molecular Formular: C33H28ClNO6S
• Molecular Mass: 602.09652
• Monoisotopic Mass: 601.1325863
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)Cc2ccccc2)C)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C33H28ClNO6S/c1-21-13-15-25(16-14-21)42(38,39)35-29(18-24-11-7-4-8-12-24)33(37)41-31-20-30-26(19-28(31)34)22(2)27(32(36)40-30)17-23-9-5-3-6-10-23/h3-16,19-20,29,35H,17-18H2,1-2H3/t29-/m0/s1
• InChIKey: WRRFGWWCSWITKD-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164252289
• PubChem CID: 71753153

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.5107713
• LogD (pH = 7.4): 7.5103555
• Log P: 7.5107765
• Molar Refractivity: 161.5285 cm^3
• Polarizability: 63.357788 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