2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 195525
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H23NO6S/c1-4-15(3)21(23-30(26,27)18-10-5-14(2)6-11-18)22(25)28-17-9-7-16-8-12-20(24)29-19(16)13-17/h5-13,15,21,23H,4H2,1-3H3/t15-,21-/m0/s1
• InChIKey: UGUQELNWSFJRFX-BTYIYWSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164251435
• PubChem CID: 1749130

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3091464
• LogD (pH = 7.4): 4.3087306
• Log P: 4.3091516
• Molar Refractivity: 112.3662 cm^3
• Polarizability: 44.15437 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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