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

• ChemBase ID: 197267
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO6S/c1-3-15-12-21(24)28-19-13-16(6-9-18(15)19)27-20(23)10-11-22-29(25,26)17-7-4-14(2)5-8-17/h4-9,12-13,22H,3,10-11H2,1-2H3
• InChIKey: TVOYRAALNMIWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253177
• PubChem CID: 1750767

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3892949
• LogD (pH = 7.4): 3.3889172
• Log P: 3.3892996
• Molar Refractivity: 107.8581 cm^3
• Polarizability: 42.318916 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds