[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate

C18H16F3NO5S — CID 8854856

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO5S/c1-2-28(25,26)15-9-4-3-8-14(15)17(24)27-11-16(23)22-13-7-5-6-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyCEKLKXLGRKJZFR-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.29
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate (PubChem CID 8854856) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
PubChem CID8854856
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO5S/c1-2-28(25,26)15-9-4-3-8-14(15)17(24)27-11-16(23)22-13-7-5-6-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyCEKLKXLGRKJZFR-UHFFFAOYSA-N
XLogP3.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855185
ethyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]amino]benzoate
CID 108956085
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] quinoxaline-2-carboxylate
CID 30030798
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 42964864
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate (CID 8854856) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate?
The InChIKey is CEKLKXLGRKJZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-2-28(25,26)15-9-4-3-8-14(15)17(24)27-11-16(23)22-13-7-5-6-12(10-13)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate has a molecular weight of 415.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8854856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).