[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C12H11F2N3O3S — CID 168682303

IUPAC[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1cc(F)c(N2CC(CS(N)(=O)=O)CC2=O)c(F)c1
InChIInChI=1S/C12H11F2N3O3S/c13-9-1-7(4-15)2-10(14)12(9)17-5-8(3-11(17)18)6-21(16,19)20/h1-2,8H,3,5-6H2,(H2,16,19,20)
InChIKeyRMVSXZQKBAQEOY-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.48
Rot. Bonds3

About [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682303) has the molecular formula C12H11F2N3O3S and a molecular weight of 315.30 g/mol. Its IUPAC name is [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682303
Molecular FormulaC12H11F2N3O3S
Molecular Weight315.30 g/mol
Exact Mass315.05
IUPAC Name[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESN#Cc1cc(F)c(N2CC(CS(N)(=O)=O)CC2=O)c(F)c1
InChIInChI=1S/C12H11F2N3O3S/c13-9-1-7(4-15)2-10(14)12(9)17-5-8(3-11(17)18)6-21(16,19)20/h1-2,8H,3,5-6H2,(H2,16,19,20)
InChIKeyRMVSXZQKBAQEOY-UHFFFAOYSA-N
XLogP0.48
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680980
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682389
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682303) is [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is N#Cc1cc(F)c(N2CC(CS(N)(=O)=O)CC2=O)c(F)c1.
What is the InChIKey of [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RMVSXZQKBAQEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3S/c13-9-1-7(4-15)2-10(14)12(9)17-5-8(3-11(17)18)6-21(16,19)20/h1-2,8H,3,5-6H2,(H2,16,19,20).
What are the key properties of [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 315.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).