3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197418
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)C)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)C)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-17-9-12-22(13-10-17)35(31,32)28-19(3)26(29)33-21-11-14-23-18(2)24(27(30)34-25(23)16-21)15-20-7-5-4-6-8-20/h4-14,16,19,28H,15H2,1-3H3/t19-/m1/s1
• InChIKey: LGVMJKCDBSTUEM-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253328
• PubChem CID: 1751069

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2504005
• LogD (pH = 7.4): 5.249986
• Log P: 5.250406
• Molar Refractivity: 132.1047 cm^3
• Polarizability: 51.8796 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