[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C16H13F2NO3S — CID 8507903

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2NO3S/c1-23-12-5-2-10(3-6-12)16(21)22-9-15(20)19-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPBLUZPYRVFRHNL-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.48
Rot. Bonds5

About [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507903) has the molecular formula C16H13F2NO3S and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507903
Molecular FormulaC16H13F2NO3S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H13F2NO3S/c1-23-12-5-2-10(3-6-12)16(21)22-9-15(20)19-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPBLUZPYRVFRHNL-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507903) is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is PBLUZPYRVFRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S/c1-23-12-5-2-10(3-6-12)16(21)22-9-15(20)19-11-4-7-13(17)14(18)8-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 337.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).