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

C13H16N4O3S — CID 168680980

IUPAC[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCNc1ccc(C#N)cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H16N4O3S/c1-16-11-3-2-9(6-14)4-12(11)17-7-10(5-13(17)18)8-21(15,19)20/h2-4,10,16H,5,7-8H2,1H3,(H2,15,19,20)
InChIKeyIMJMAXQCWIBPQA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.24
Rot. Bonds4

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

[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168680980) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168680980
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCNc1ccc(C#N)cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H16N4O3S/c1-16-11-3-2-9(6-14)4-12(11)17-7-10(5-13(17)18)8-21(15,19)20/h2-4,10,16H,5,7-8H2,1H3,(H2,15,19,20)
InChIKeyIMJMAXQCWIBPQA-UHFFFAOYSA-N
XLogP0.24
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-fluoro-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680983
[1-[2-(methylamino)-5-nitrophenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680984
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682303
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
N-[4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 168680711
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168659436

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168680980) is [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is CNc1ccc(C#N)cc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is IMJMAXQCWIBPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-16-11-3-2-9(6-14)4-12(11)17-7-10(5-13(17)18)8-21(15,19)20/h2-4,10,16H,5,7-8H2,1H3,(H2,15,19,20).
What are the key properties of [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyano-2-(methylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168680980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).