[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

C21H17F3N2O5S — CID 18893657

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C21H17F3N2O5S/c1-26-18(28)10-16(19(26)29)32-15-9-5-2-6-12(15)20(30)31-11-17(27)25-14-8-4-3-7-13(14)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,27)
InChIKeyDJMTVBLBQAYDMS-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.35
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 18893657) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
PubChem CID18893657
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C21H17F3N2O5S/c1-26-18(28)10-16(19(26)29)32-15-9-5-2-6-12(15)20(30)31-11-17(27)25-14-8-4-3-7-13(14)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,27)
InChIKeyDJMTVBLBQAYDMS-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893675
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893692
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893699
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893694
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733
4-chloro-3-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893783
4-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carbonyl]oxyacetyl]amino]benzoic acid
CID 18893784
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (CID 18893657) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is CN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is DJMTVBLBQAYDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5S/c1-26-18(28)10-16(19(26)29)32-15-9-5-2-6-12(15)20(30)31-11-17(27)25-14-8-4-3-7-13(14)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,27).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 466.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 18893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).