1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one

C13H13ClF3NO4S — CID 3086687

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4S/c1-2-22-12-6-5-11(19)18(12)23(20,21)8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,12H,2,5-6H2,1H3
InChIKeySODWMIQNZDGMDF-UHFFFAOYSA-N
MW371.76 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one (PubChem CID 3086687) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
PubChem CID3086687
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO4S/c1-2-22-12-6-5-11(19)18(12)23(20,21)8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,12H,2,5-6H2,1H3
InChIKeySODWMIQNZDGMDF-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one (CID 3086687) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
The InChIKey is SODWMIQNZDGMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c1-2-22-12-6-5-11(19)18(12)23(20,21)8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one has a molecular weight of 371.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one is sourced from PubChem (CID 3086687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).