2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 197170
• Molecular Formular: C20H19NO6S
• Molecular Mass: 401.43296
• Monoisotopic Mass: 401.09330833
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)ccc2cc1)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H19NO6S/c1-3-17(21-28(24,25)16-9-4-13(2)5-10-16)20(23)26-15-8-6-14-7-11-19(22)27-18(14)12-15/h4-12,17,21H,3H2,1-2H3/t17-/m1/s1
• InChIKey: UWHZODKFUGUGSJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253080
• PubChem CID: 3809406

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.499605
• LogD (pH = 7.4): 3.49919
• Log P: 3.4996102
• Molar Refractivity: 103.2936 cm^3
• Polarizability: 40.485798 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