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

• ChemBase ID: 197675
• Molecular Formular: C28H23ClN2O6S
• Molecular Mass: 551.01002
• Monoisotopic Mass: 550.09653515
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)C)cc1Cl)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H23ClN2O6S/c1-16-7-9-19(10-8-16)38(34,35)31-24(12-18-15-30-23-6-4-3-5-20(18)23)28(33)37-26-14-25-21(13-22(26)29)17(2)11-27(32)36-25/h3-11,13-15,24,30-31H,12H2,1-2H3/t24-/m0/s1
• InChIKey: LDMLYMNFFQOMNV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253585
• PubChem CID: 1751676

CALCULATED PROPERTIES

• Acid pKa: 10.360461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.63561
• LogD (pH = 7.4): 5.6351943
• Log P: 5.6356153
• Molar Refractivity: 143.5619 cm^3
• Polarizability: 57.129414 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