[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C15H19F3N2O6S — CID 3892246

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O6S/c1-2-25-11-3-5-12(6-4-11)27(23,24)20-8-7-14(22)26-9-13(21)19-10-15(16,17)18/h3-6,20H,2,7-10H2,1H3,(H,19,21)
InChIKeyPHFFYZQPGWQFNQ-UHFFFAOYSA-N
MW412.39 g/mol
LogP0.98
Rot. Bonds10

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 3892246) has the molecular formula C15H19F3N2O6S and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID3892246
Molecular FormulaC15H19F3N2O6S
Molecular Weight412.39 g/mol
Exact Mass412.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O6S/c1-2-25-11-3-5-12(6-4-11)27(23,24)20-8-7-14(22)26-9-13(21)19-10-15(16,17)18/h3-6,20H,2,7-10H2,1H3,(H,19,21)
InChIKeyPHFFYZQPGWQFNQ-UHFFFAOYSA-N
XLogP0.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043608
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3639542
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3948557
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 5199971
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043815
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978128

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 3892246) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is PHFFYZQPGWQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O6S/c1-2-25-11-3-5-12(6-4-11)27(23,24)20-8-7-14(22)26-9-13(21)19-10-15(16,17)18/h3-6,20H,2,7-10H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 412.39 g/mol, XLogP of 0.98, 10 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-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3892246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).