[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C13H19N3O3S — CID 168681412

IUPAC[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(N)c(N2CC(CS(N)(=O)=O)CC2=O)c1C
InChIInChI=1S/C13H19N3O3S/c1-8-3-4-11(14)13(9(8)2)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7,14H2,1-2H3,(H2,15,18,19)
InChIKeyYUNKPZBTGKQRPL-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.53
Rot. Bonds3

About [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168681412) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168681412
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCc1ccc(N)c(N2CC(CS(N)(=O)=O)CC2=O)c1C
InChIInChI=1S/C13H19N3O3S/c1-8-3-4-11(14)13(9(8)2)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7,14H2,1-2H3,(H2,15,18,19)
InChIKeyYUNKPZBTGKQRPL-UHFFFAOYSA-N
XLogP0.53
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681682
[1-(4-amino-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681397
[(3R)-1-(4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 97297929
[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682592
[1-(5-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681706
[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
[1-(3-chloro-2,6-diethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680890
[1-(8-methylquinolin-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681419
[1-(5-bromo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681534
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonamide
CID 168683247
[1-(6-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681533
[1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681636

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168681412) is [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is Cc1ccc(N)c(N2CC(CS(N)(=O)=O)CC2=O)c1C.
What is the InChIKey of [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is YUNKPZBTGKQRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-3-4-11(14)13(9(8)2)16-6-10(5-12(16)17)7-20(15,18)19/h3-4,10H,5-7,14H2,1-2H3,(H2,15,18,19).
What are the key properties of [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-amino-2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168681412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).