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

• ChemBase ID: 197612
• Molecular Formular: C26H22ClNO6S
• Molecular Mass: 511.97398
• Monoisotopic Mass: 511.08563611
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)C)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)Cc1ccccc1
• InChI: InChI=1S/C26H22ClNO6S/c1-16-8-10-19(11-9-16)35(31,32)28-22(13-18-6-4-3-5-7-18)26(30)34-24-15-23-20(14-21(24)27)17(2)12-25(29)33-23/h3-12,14-15,22,28H,13H2,1-2H3/t22-/m0/s1
• InChIKey: NAPRIJSAKMXTEN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253522
• PubChem CID: 1751396

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.536848
• LogD (pH = 7.4): 5.5364323
• Log P: 5.5368533
• Molar Refractivity: 132.4754 cm^3
• Polarizability: 51.95575 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