[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C21H23F3N2O5S — CID 2601065

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H23F3N2O5S/c1-13-9-14(2)20(15(3)10-13)26-18(27)12-31-19(28)7-8-25-32(29,30)17-6-4-5-16(11-17)21(22,23)24/h4-6,9-11,25H,7-8,12H2,1-3H3,(H,26,27)
InChIKeyODJISSKCXHKLEI-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.48
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 2601065) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID2601065
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C21H23F3N2O5S/c1-13-9-14(2)20(15(3)10-13)26-18(27)12-31-19(28)7-8-25-32(29,30)17-6-4-5-16(11-17)21(22,23)24/h4-6,9-11,25H,7-8,12H2,1-3H3,(H,26,27)
InChIKeyODJISSKCXHKLEI-UHFFFAOYSA-N
XLogP3.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601036
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 42965943
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 41144264
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035867
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2106042
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43014578
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4784579

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 2601065) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is Cc1cc(C)c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is ODJISSKCXHKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-13-9-14(2)20(15(3)10-13)26-18(27)12-31-19(28)7-8-25-32(29,30)17-6-4-5-16(11-17)21(22,23)24/h4-6,9-11,25H,7-8,12H2,1-3H3,(H,26,27).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 472.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 2601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).