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

• ChemBase ID: 196807
• Molecular Formular: C27H24ClNO6S
• Molecular Mass: 526.00056
• Monoisotopic Mass: 525.10128617
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H24ClNO6S/c1-3-19-14-26(30)34-24-16-25(22(28)15-21(19)24)35-27(31)23(13-18-7-5-4-6-8-18)29-36(32,33)20-11-9-17(2)10-12-20/h4-12,14-16,23,29H,3,13H2,1-2H3/t23-/m0/s1
• InChIKey: ZHJINBLGWJRVFP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252717
• PubChem CID: 1749652

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9814167
• LogD (pH = 7.4): 5.981001
• Log P: 5.9814224
• Molar Refractivity: 137.0764 cm^3
• Polarizability: 53.79112 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