4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 198362
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-23(16-20-7-5-4-6-8-20)27(30)33-24-14-13-22-18(2)15-25(29)34-26(22)19(24)3/h4-15,23,28H,16H2,1-3H3/t23-/m0/s1
• InChIKey: WYIKKVDJBCPRDK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164254272
• PubChem CID: 1802179

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: 51.806446 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