ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate

C25H25F3N2O5S — CID 86741856

IUPACethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OS(=O)(=O)c2c(C)cc(C)cc2C)nc1Nc1ccc(F)cc1F
InChIInChI=1S/C25H25F3N2O5S/c1-5-34-22(31)9-6-17-12-20(28)25(30-24(17)29-21-8-7-18(26)13-19(21)27)35-36(32,33)23-15(3)10-14(2)11-16(23)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,30)
InChIKeyBUKOCFMDDYCSLH-UHFFFAOYSA-N
MW522.55 g/mol
LogP5.43
Rot. Bonds9

About ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate

ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate (PubChem CID 86741856) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate
PubChem CID86741856
Molecular FormulaC25H25F3N2O5S
Molecular Weight522.55 g/mol
Exact Mass522.14
IUPAC Nameethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OS(=O)(=O)c2c(C)cc(C)cc2C)nc1Nc1ccc(F)cc1F
InChIInChI=1S/C25H25F3N2O5S/c1-5-34-22(31)9-6-17-12-20(28)25(30-24(17)29-21-8-7-18(26)13-19(21)27)35-36(32,33)23-15(3)10-14(2)11-16(23)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,30)
InChIKeyBUKOCFMDDYCSLH-UHFFFAOYSA-N
XLogP5.43
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate with MolForge

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Related Compounds

ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 1-(2,4-difluoroanilino)isoquinoline-4-carboxylate
CID 46358297
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-[4-[[4-(2,4-difluoroanilino)-6-(2-oxopentyl)pyridine-3-carbonyl]amino]phenyl]propanoate
CID 159352378
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
ethyl 2-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19153895
ethyl 6-[(2,4-difluorophenyl)methyl-ethylamino]-6-oxohexanoate
CID 19986498
ethyl 3-(2,4-difluoroanilino)-3-(2,4-difluorophenyl)iminopropanoate
CID 91743651
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
6-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)-5-methylpyridine-2-carboxamide
CID 11057862

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate (CID 86741856) is ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate is CCOC(=O)CCc1cc(F)c(OS(=O)(=O)c2c(C)cc(C)cc2C)nc1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate?
The InChIKey is BUKOCFMDDYCSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-5-34-22(31)9-6-17-12-20(28)25(30-24(17)29-21-8-7-18(26)13-19(21)27)35-36(32,33)23-15(3)10-14(2)11-16(23)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,30).
What are the key properties of ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate?
ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate has a molecular weight of 522.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]propanoate is sourced from PubChem (CID 86741856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).