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

• ChemBase ID: 197719
• Molecular Formular: C27H24ClNO6S
• Molecular Mass: 526.00056
• Monoisotopic Mass: 525.10128617
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H24ClNO6S/c1-16-9-11-20(12-10-16)36(32,33)29-23(13-19-7-5-4-6-8-19)27(31)35-25-15-24-21(14-22(25)28)17(2)18(3)26(30)34-24/h4-12,14-15,23,29H,13H2,1-3H3/t23-/m0/s1
• InChIKey: ZCAZBKHBMHHVIW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253629
• PubChem CID: 1751744

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.932399
• LogD (pH = 7.4): 5.931983
• Log P: 5.932404
• Molar Refractivity: 136.8325 cm^3
• Polarizability: 53.79101 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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