4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196528
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21NO6S/c1-13-4-6-16(7-5-13)29(25,26)22-11-10-19(23)27-18-9-8-17-14(2)12-20(24)28-21(17)15(18)3/h4-9,12,22H,10-11H2,1-3H3
• InChIKey: DQNUMGXUUMEPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252438
• PubChem CID: 1801085

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: 42.246475 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