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

C14H15F3N2O6S — CID 8974531

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O6S/c1-26(23,24)7-9-3-2-4-10(5-9)12(21)25-6-11(20)19-13(22)18-8-14(15,16)17/h2-5H,6-8H2,1H3,(H2,18,19,20,22)
InChIKeySPRXACSBZAFQMS-UHFFFAOYSA-N
MW396.34 g/mol
LogP0.78
Rot. Bonds6

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

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8974531) has the molecular formula C14H15F3N2O6S and a molecular weight of 396.34 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8974531
Molecular FormulaC14H15F3N2O6S
Molecular Weight396.34 g/mol
Exact Mass396.06
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O6S/c1-26(23,24)7-9-3-2-4-10(5-9)12(21)25-6-11(20)19-13(22)18-8-14(15,16)17/h2-5H,6-8H2,1H3,(H2,18,19,20,22)
InChIKeySPRXACSBZAFQMS-UHFFFAOYSA-N
XLogP0.78
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836797
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (CID 8974531) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is SPRXACSBZAFQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O6S/c1-26(23,24)7-9-3-2-4-10(5-9)12(21)25-6-11(20)19-13(22)18-8-14(15,16)17/h2-5H,6-8H2,1H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 396.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8974531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).