5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide

C12H13F3N2O4S — CID 168719005

IUPAC5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2ccccc2OCC(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)7-21-10-4-2-1-3-9(10)17-6-8(5-11(17)18)22(16,19)20/h1-4,8H,5-7H2,(H2,16,19,20)
InChIKeyKXHWXAOBXXFTOL-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.02
Rot. Bonds4

About 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide

5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide (PubChem CID 168719005) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide
PubChem CID168719005
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)C1CC(=O)N(c2ccccc2OCC(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)7-21-10-4-2-1-3-9(10)17-6-8(5-11(17)18)22(16,19)20/h1-4,8H,5-7H2,(H2,16,19,20)
InChIKeyKXHWXAOBXXFTOL-UHFFFAOYSA-N
XLogP1.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168689411
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713791
1-[2-(2-fluoroethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715679
5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712596
1-(4-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717376
1-[5-methyl-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717866
1-(2-amino-3-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168719409
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717604
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719152
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717427

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide?
The IUPAC name of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide (CID 168719005) is 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide?
The canonical SMILES for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide is NS(=O)(=O)C1CC(=O)N(c2ccccc2OCC(F)(F)F)C1.
What is the InChIKey of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide?
The InChIKey is KXHWXAOBXXFTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)7-21-10-4-2-1-3-9(10)17-6-8(5-11(17)18)22(16,19)20/h1-4,8H,5-7H2,(H2,16,19,20).
What are the key properties of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide?
5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide has a molecular weight of 338.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 168719005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).