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

C13H15N3O3S — CID 168681429

IUPAC[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(C#N)c(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C13H15N3O3S/c1-9-2-3-11(6-14)12(4-9)16-7-10(5-13(16)17)8-20(15,18)19/h2-4,10H,5,7-8H2,1H3,(H2,15,18,19)
InChIKeySYOMUTLYLNMRKR-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.51
Rot. Bonds3

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

[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168681429) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168681429
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(C#N)c(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C13H15N3O3S/c1-9-2-3-11(6-14)12(4-9)16-7-10(5-13(16)17)8-20(15,18)19/h2-4,10H,5,7-8H2,1H3,(H2,15,18,19)
InChIKeySYOMUTLYLNMRKR-UHFFFAOYSA-N
XLogP0.51
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(5-cyano-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681535
[1-(2-ethoxy-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680870
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680980
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036
[1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681682
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168681429) is [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is Cc1ccc(C#N)c(N2CC(CS(N)(=O)=O)CC2=O)c1.
What is the InChIKey of [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is SYOMUTLYLNMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-2-3-11(6-14)12(4-9)16-7-10(5-13(16)17)8-20(15,18)19/h2-4,10H,5,7-8H2,1H3,(H2,15,18,19).
What are the key properties of [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 293.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168681429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).