4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197124
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-22(16-20-7-5-4-6-8-20)27(30)34-24-14-18(2)13-23-26(24)19(3)15-25(29)33-23/h4-15,22,28H,16H2,1-3H3/t22-/m0/s1
• InChIKey: ZHYBVRSAVHTTHS-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253034
• PubChem CID: 6568290

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.446225
• LogD (pH = 7.4): 5.445809
• Log P: 5.4462304
• Molar Refractivity: 132.7118 cm^3
• Polarizability: 51.806507 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