[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide

C12H13F3N2O3S2 — CID 168683188

IUPAC[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2O3S2/c13-12(14,15)21-10-3-1-2-9(5-10)17-6-8(4-11(17)18)7-22(16,19)20/h1-3,5,8H,4,6-7H2,(H2,16,19,20)
InChIKeyHEVLBDUXSZGVPD-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.94
Rot. Bonds4

About [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide

[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 168683188) has the molecular formula C12H13F3N2O3S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID168683188
Molecular FormulaC12H13F3N2O3S2
Molecular Weight354.38 g/mol
Exact Mass354.03
IUPAC Name[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C12H13F3N2O3S2/c13-12(14,15)21-10-3-1-2-9(5-10)17-6-8(4-11(17)18)7-22(16,19)20/h1-3,5,8H,4,6-7H2,(H2,16,19,20)
InChIKeyHEVLBDUXSZGVPD-UHFFFAOYSA-N
XLogP1.94
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168689839
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168680676
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
[1-[3-(hydrazinecarbonyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683124
[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139
methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
CID 168695303
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
[5-oxo-1-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683137
[5-oxo-1-(3-pyridin-2-yloxyphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168683185

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide (CID 168683188) is [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2cccc(SC(F)(F)F)c2)C1.
What is the InChIKey of [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HEVLBDUXSZGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S2/c13-12(14,15)21-10-3-1-2-9(5-10)17-6-8(4-11(17)18)7-22(16,19)20/h1-3,5,8H,4,6-7H2,(H2,16,19,20).
What are the key properties of [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide?
[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 354.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168683188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).