[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate

C26H24FNO7S — CID 3827304

IUPAC[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCCC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H24FNO7S/c1-18-5-15-23(16-6-18)36(32,33)35-22-13-7-19(8-14-22)24(29)17-34-26(31)4-2-3-25(30)28-21-11-9-20(27)10-12-21/h5-16H,2-4,17H2,1H3,(H,28,30)
InChIKeyFEDGCAYKDNFEEZ-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.44
Rot. Bonds11

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate (PubChem CID 3827304) has the molecular formula C26H24FNO7S and a molecular weight of 513.54 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
PubChem CID3827304
Molecular FormulaC26H24FNO7S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCCC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C26H24FNO7S/c1-18-5-15-23(16-6-18)36(32,33)35-22-13-7-19(8-14-22)24(29)17-34-26(31)4-2-3-25(30)28-21-11-9-20(27)10-12-21/h5-16H,2-4,17H2,1H3,(H,28,30)
InChIKeyFEDGCAYKDNFEEZ-UHFFFAOYSA-N
XLogP4.44
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
butyl 4-[[4-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 4219345
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3331650
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3833491
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
CID 5189095
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
CID 5233673
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 3158842
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate (CID 3827304) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCCC(=O)Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The InChIKey is FEDGCAYKDNFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO7S/c1-18-5-15-23(16-6-18)36(32,33)35-22-13-7-19(8-14-22)24(29)17-34-26(31)4-2-3-25(30)28-21-11-9-20(27)10-12-21/h5-16H,2-4,17H2,1H3,(H,28,30).
What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate has a molecular weight of 513.54 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate is sourced from PubChem (CID 3827304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).