[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C13H14ClF3N2O5S — CID 2438227

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClF3N2O5S/c1-19(25(22,23)10-4-2-9(14)3-5-10)6-12(21)24-7-11(20)18-8-13(15,16)17/h2-5H,6-8H2,1H3,(H,18,20)
InChIKeyWXFFEWXQOGQBDG-UHFFFAOYSA-N
MW402.78 g/mol
LogP1.18
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2438227) has the molecular formula C13H14ClF3N2O5S and a molecular weight of 402.78 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2438227
Molecular FormulaC13H14ClF3N2O5S
Molecular Weight402.78 g/mol
Exact Mass402.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClF3N2O5S/c1-19(25(22,23)10-4-2-9(14)3-5-10)6-12(21)24-7-11(20)18-8-13(15,16)17/h2-5H,6-8H2,1H3,(H,18,20)
InChIKeyWXFFEWXQOGQBDG-UHFFFAOYSA-N
XLogP1.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2438227) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is WXFFEWXQOGQBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O5S/c1-19(25(22,23)10-4-2-9(14)3-5-10)6-12(21)24-7-11(20)18-8-13(15,16)17/h2-5H,6-8H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 402.78 g/mol, XLogP of 1.18, 7 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] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2438227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).