6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 197696
• Molecular Formular: C29H23NO6S
• Molecular Mass: 513.56102
• Monoisotopic Mass: 513.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)cccc3)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C29H23NO6S/c1-19-11-14-22(15-12-19)37(33,34)30-26(17-20-7-3-2-4-8-20)29(32)35-21-13-16-24-23-9-5-6-10-25(23)28(31)36-27(24)18-21/h2-16,18,26,30H,17H2,1H3/t26-/m1/s1
• InChIKey: WWORIEMWFXTLBS-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164253606
• PubChem CID: 1751707

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.775377
• LogD (pH = 7.4): 5.774961
• Log P: 5.775382
• Molar Refractivity: 138.7791 cm^3
• Polarizability: 55.596397 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