1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one

C14H13F6NO4S — CID 3066890

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO4S/c1-2-25-12-4-3-11(22)21(12)26(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,12H,2-4H2,1H3
InChIKeyRRMCQEBYHAGNLC-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.40
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one (PubChem CID 3066890) has the molecular formula C14H13F6NO4S and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
PubChem CID3066890
Molecular FormulaC14H13F6NO4S
Molecular Weight405.32 g/mol
Exact Mass405.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO4S/c1-2-25-12-4-3-11(22)21(12)26(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,12H,2-4H2,1H3
InChIKeyRRMCQEBYHAGNLC-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Pyrrolidinone, 5-(1-methylethoxy)-1-((3-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086725
2-Pyrrolidinone, 1-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)-5-ethoxy-
CID 3086687
2-Pyrrolidinone, 5-ethoxy-1-((3-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086690
2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694
2-Pyrrolidinone, 1-((1,1'-biphenyl)-3-ylsulfonyl)-5-ethoxy-
CID 3086704
1-(2,6-Dimethylbenzene-1-sulfonyl)-5-ethoxypyrrolidin-2-one
CID 3086705
1-(3,5-Dimethylbenzene-1-sulfonyl)-5-ethoxypyrrolidin-2-one
CID 3086706
2-Pyrrolidinone, 5-ethoxy-1-((2-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086713
2-Pyrrolidinone, 5-ethoxy-1-((4-(trifluoromethyl)phenyl)sulfonyl)-
CID 3086714
5-Propan-2-yloxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one
CID 54421078
5-Ethoxy-1-[2-[3-(trifluoromethyl)phenyl]ethenylsulfonyl]pyrrolidin-2-one
CID 54433546
5-Methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one (CID 3066890) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The InChIKey is RRMCQEBYHAGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO4S/c1-2-25-12-4-3-11(22)21(12)26(23,24)10-6-8(13(15,16)17)5-9(7-10)14(18,19)20/h5-7,12H,2-4H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one has a molecular weight of 405.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one is sourced from PubChem (CID 3066890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).