2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197496
• Molecular Formular: C27H22N2O6S
• Molecular Mass: 502.53838
• Monoisotopic Mass: 502.11985743
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C27H22N2O6S/c1-17-6-11-21(12-7-17)36(32,33)29-24(14-19-16-28-23-5-3-2-4-22(19)23)27(31)34-20-10-8-18-9-13-26(30)35-25(18)15-20/h2-13,15-16,24,28-29H,14H2,1H3/t24-/m0/s1
• InChIKey: SWPYJCALSINBEK-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253406
• PubChem CID: 1751209

CALCULATED PROPERTIES

• Acid pKa: 10.360462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.732171
• LogD (pH = 7.4): 4.7317553
• Log P: 4.7321763
• Molar Refractivity: 134.4751 cm^3
• Polarizability: 53.390057 Å^3
• Polar Surface Area: 114.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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