[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate

C18H16F3NO5S — CID 7753228

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO5S/c1-28(25,26)11-12-2-4-13(5-3-12)17(24)27-10-16(23)22-15-8-6-14(7-9-15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyOAJYHXQHYTXQJT-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.05
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753228) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753228
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO5S/c1-28(25,26)11-12-2-4-13(5-3-12)17(24)27-10-16(23)22-15-8-6-14(7-9-15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyOAJYHXQHYTXQJT-UHFFFAOYSA-N
XLogP3.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753228) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is OAJYHXQHYTXQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-28(25,26)11-12-2-4-13(5-3-12)17(24)27-10-16(23)22-15-8-6-14(7-9-15)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 415.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).