N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

C14H17F3N2O3S — CID 42095587

IUPACN-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3S/c1-2-23(21,22)18-11-7-13(20)19(9-11)8-10-5-3-4-6-12(10)14(15,16)17/h3-6,11,18H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyYPKGSGPCUVKIOV-NSHDSACASA-N
MW350.36 g/mol
LogP1.75
Rot. Bonds5

About N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 42095587) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID42095587
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC NameN-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O3S/c1-2-23(21,22)18-11-7-13(20)19(9-11)8-10-5-3-4-6-12(10)14(15,16)17/h3-6,11,18H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyYPKGSGPCUVKIOV-NSHDSACASA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 45201917
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
CID 45225592
1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 42245610
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
CID 42304554
3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
CID 42511312
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168682107
4-[(1-methylimidazol-2-yl)methylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 45181871

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 42095587) is N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is YPKGSGPCUVKIOV-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-2-23(21,22)18-11-7-13(20)19(9-11)8-10-5-3-4-6-12(10)14(15,16)17/h3-6,11,18H,2,7-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 350.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 42095587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).