4-ethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196987
• Molecular Formular: C27H25NO6S
• Molecular Mass: 491.5555
• Monoisotopic Mass: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CC)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO6S/c1-3-20-16-26(29)34-25-17-21(11-14-23(20)25)33-27(30)24(15-19-7-5-4-6-8-19)28-35(31,32)22-12-9-18(2)10-13-22/h4-14,16-17,24,28H,3,15H2,1-2H3/t24-/m1/s1
• InChIKey: YNTBWIBTGJZAAA-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252897
• PubChem CID: 1750073

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3773723
• LogD (pH = 7.4): 5.3769565
• Log P: 5.3773775
• Molar Refractivity: 132.2716 cm^3
• Polarizability: 51.880196 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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