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

C15H19F3N2O5S — CID 4784579

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C15H19F3N2O5S/c1-10-3-4-12(7-11(10)2)26(23,24)20-6-5-14(22)25-8-13(21)19-9-15(16,17)18/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,19,21)
InChIKeyAMDNEOXXSLYXGF-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.19
Rot. Bonds8

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 4784579) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID4784579
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C15H19F3N2O5S/c1-10-3-4-12(7-11(10)2)26(23,24)20-6-5-14(22)25-8-13(21)19-9-15(16,17)18/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,19,21)
InChIKeyAMDNEOXXSLYXGF-UHFFFAOYSA-N
XLogP1.19
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3892246
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978128
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826732
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 3300002
2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 4784579) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NCC(F)(F)F)cc1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is AMDNEOXXSLYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S/c1-10-3-4-12(7-11(10)2)26(23,24)20-6-5-14(22)25-8-13(21)19-9-15(16,17)18/h3-4,7,20H,5-6,8-9H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 396.39 g/mol, XLogP of 1.19, 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-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4784579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).