[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate

C13H14F3NO4S — CID 11924991

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3NO4S/c1-2-22(20)10-6-4-3-5-9(10)12(19)21-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18)/t22-/m1/s1
InChIKeyYORUVWVYSCHIMB-JOCHJYFZSA-N
MW337.32 g/mol
LogP1.65
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11924991) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11924991
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C13H14F3NO4S/c1-2-22(20)10-6-4-3-5-9(10)12(19)21-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18)/t22-/m1/s1
InChIKeyYORUVWVYSCHIMB-JOCHJYFZSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11926455
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
CID 2578061
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate (CID 11924991) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is YORUVWVYSCHIMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-2-22(20)10-6-4-3-5-9(10)12(19)21-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18)/t22-/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 337.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11924991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).