4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196829
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C
• Canonical SMILES: O=C(Oc1cc(C)cc2c1c(C)cc(=O)o2)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO6S/c1-13-4-6-16(7-5-13)29(25,26)22-9-8-19(23)27-17-10-14(2)11-18-21(17)15(3)12-20(24)28-18/h4-7,10-12,22H,8-9H2,1-3H3
• InChIKey: QXZLZNSYLBMJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252739
• PubChem CID: 1749725

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4581475
• LogD (pH = 7.4): 3.4577699
• Log P: 3.4581523
• Molar Refractivity: 108.2983 cm^3
• Polarizability: 42.24652 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