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

• ChemBase ID: 195600
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C21H21NO6S/c1-12-5-8-17(9-6-12)29(25,26)22-15(4)21(24)27-16-7-10-18-13(2)14(3)20(23)28-19(18)11-16/h5-11,15,22H,1-4H3/t15-/m1/s1
• InChIKey: UYTXAEMHKKWGFX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251510
• PubChem CID: 1798994

CALCULATED PROPERTIES

• Acid pKa: 10.362447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6720278
• LogD (pH = 7.4): 3.6716137
• Log P: 3.672033
• Molar Refractivity: 107.4087 cm^3
• Polarizability: 42.318558 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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