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

• ChemBase ID: 198010
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO6S/c1-13-4-7-17(8-5-13)29(25,26)22-11-10-20(23)27-16-6-9-18-14(2)15(3)21(24)28-19(18)12-16/h4-9,12,22H,10-11H2,1-3H3
• InChIKey: UDHGIKXXRPQQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253920
• PubChem CID: 1752199

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3402767
• LogD (pH = 7.4): 3.339899
• Log P: 3.3402815
• Molar Refractivity: 107.6142 cm^3
• Polarizability: 42.3188 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds