[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H12FN3O3S — CID 168682694

IUPAC[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1cc(F)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H12FN3O3S/c13-10-1-2-11(9(4-10)5-14)16-6-8(3-12(16)17)7-20(15,18)19/h1-2,4,8H,3,6-7H2,(H2,15,18,19)
InChIKeyZCUQBOQNZQOCGR-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.34
Rot. Bonds3

About [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682694) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682694
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1cc(F)ccc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C12H12FN3O3S/c13-10-1-2-11(9(4-10)5-14)16-6-8(3-12(16)17)7-20(15,18)19/h1-2,4,8H,3,6-7H2,(H2,15,18,19)
InChIKeyZCUQBOQNZQOCGR-UHFFFAOYSA-N
XLogP0.34
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
[1-[5-fluoro-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680983
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682303

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682694) is [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is N#Cc1cc(F)ccc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZCUQBOQNZQOCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c13-10-1-2-11(9(4-10)5-14)16-6-8(3-12(16)17)7-20(15,18)19/h1-2,4,8H,3,6-7H2,(H2,15,18,19).
What are the key properties of [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 297.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).