5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

C13H14F3NO4S — CID 3086714

IUPAC5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4S/c1-2-21-12-8-7-11(18)17(12)22(19,20)10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyJETMQKOOOSDGSJ-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.38
Rot. Bonds4

About 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one

5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (PubChem CID 3086714) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
PubChem CID3086714
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO4S/c1-2-21-12-8-7-11(18)17(12)22(19,20)10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyJETMQKOOOSDGSJ-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one (CID 3086714) is 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
The InChIKey is JETMQKOOOSDGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-2-21-12-8-7-11(18)17(12)22(19,20)10-5-3-9(4-6-10)13(14,15)16/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one?
5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one has a molecular weight of 337.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 3086714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).