4-butyl-6-chloro-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196181
• Molecular Formular: C26H30ClNO6S
• Molecular Mass: 520.0375
• Monoisotopic Mass: 519.14823637
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CCCC)cc1Cl)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C26H30ClNO6S/c1-5-6-7-18-13-25(29)33-23-15-24(21(27)14-20(18)23)34-26(30)22(12-16(2)3)28-35(31,32)19-10-8-17(4)9-11-19/h8-11,13-16,22,28H,5-7,12H2,1-4H3/t22-/m0/s1
• InChIKey: KHVSKIAZFKIZQP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 4-butyl-6-chloro-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252091
• PubChem CID: 1800266

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.468338
• LogD (pH = 7.4): 6.467923
• Log P: 6.4683433
• Molar Refractivity: 135.333 cm^3
• Polarizability: 53.415466 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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