[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

C16H13F2NO5S — CID 18127503

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO5S/c1-25(22,23)14-5-3-2-4-13(14)16(21)24-9-15(20)19-12-7-10(17)6-11(18)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAUEMKPRIHZXDJU-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.16
Rot. Bonds5

About [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 18127503) has the molecular formula C16H13F2NO5S and a molecular weight of 369.35 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID18127503
Molecular FormulaC16H13F2NO5S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO5S/c1-25(22,23)14-5-3-2-4-13(14)16(21)24-9-15(20)19-12-7-10(17)6-11(18)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAUEMKPRIHZXDJU-UHFFFAOYSA-N
XLogP2.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 18127503) is [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is AUEMKPRIHZXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5S/c1-25(22,23)14-5-3-2-4-13(14)16(21)24-9-15(20)19-12-7-10(17)6-11(18)8-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 369.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18127503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).