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

• ChemBase ID: 197919
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2CCCC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-4-6-8-18-15-24(27)32-23-16-19(11-14-21(18)23)31-25(28)22(7-5-2)26-33(29,30)20-12-9-17(3)10-13-20/h9-16,22,26H,4-8H2,1-3H3/t22-/m1/s1
• InChIKey: JDYQDURIGJFBEK-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253829
• PubChem CID: 5132869

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5772743
• LogD (pH = 7.4): 5.5768595
• Log P: 5.5772796
• Molar Refractivity: 125.9796 cm^3
• Polarizability: 49.662384 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds