[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate

C13H14F3NO5S — CID 8836882

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5S/c1-23(20,21)7-9-3-2-4-10(5-9)12(19)22-6-11(18)17-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyQZSVQXOLPFUZLC-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.07
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836882) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836882
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5S/c1-23(20,21)7-9-3-2-4-10(5-9)12(19)22-6-11(18)17-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,18)
InChIKeyQZSVQXOLPFUZLC-UHFFFAOYSA-N
XLogP1.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836882) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is QZSVQXOLPFUZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-23(20,21)7-9-3-2-4-10(5-9)12(19)22-6-11(18)17-8-13(14,15)16/h2-5H,6-8H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 353.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).