[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate

C13H14ClF3N2O5S — CID 7978128

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccccc1Cl)NCC(F)(F)F
InChIInChI=1S/C13H14ClF3N2O5S/c14-9-3-1-2-4-10(9)25(22,23)19-6-5-12(21)24-7-11(20)18-8-13(15,16)17/h1-4,19H,5-8H2,(H,18,20)
InChIKeyXOJBQSWUMFOWGI-UHFFFAOYSA-N
MW402.78 g/mol
LogP1.23
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate (PubChem CID 7978128) 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] 3-[(2-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
PubChem CID7978128
Molecular FormulaC13H14ClF3N2O5S
Molecular Weight402.78 g/mol
Exact Mass402.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccccc1Cl)NCC(F)(F)F
InChIInChI=1S/C13H14ClF3N2O5S/c14-9-3-1-2-4-10(9)25(22,23)19-6-5-12(21)24-7-11(20)18-8-13(15,16)17/h1-4,19H,5-8H2,(H,18,20)
InChIKeyXOJBQSWUMFOWGI-UHFFFAOYSA-N
XLogP1.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.78
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978236
[2-(cyclopentylamino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978247
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
2-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 154576267
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978211
3-[(2-chlorophenyl)sulfonylamino]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55638530
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8894009
3-[(2-chlorophenyl)sulfonylamino]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55855014
2-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
CID 86931251

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate (CID 7978128) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate is O=C(COC(=O)CCNS(=O)(=O)c1ccccc1Cl)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is XOJBQSWUMFOWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O5S/c14-9-3-1-2-4-10(9)25(22,23)19-6-5-12(21)24-7-11(20)18-8-13(15,16)17/h1-4,19H,5-8H2,(H,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 402.78 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 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-[(2-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7978128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).