4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one

C13H18N2O3S — CID 168659855

IUPAC4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H18N2O3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8,14H2,1-2H3
InChIKeyLUGKBYFWTLHKIF-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.71
Rot. Bonds3

About 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (PubChem CID 168659855) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
PubChem CID168659855
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
SMILESCc1ccc(S(C)(=O)=O)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H18N2O3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8,14H2,1-2H3
InChIKeyLUGKBYFWTLHKIF-UHFFFAOYSA-N
XLogP0.71
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831
4-(aminomethyl)-1-(5-amino-2-methylphenyl)pyrrolidin-2-one
CID 168659847
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
4-ethenyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684826
1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691075
1-(2-amino-3,4-dimethylphenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168659787
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
4-(aminomethyl)-1-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168659748
4-amino-1-(2-bromo-4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168699646
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
4-amino-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168660676
4-(aminomethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168659792

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one (CID 168659855) is 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is Cc1ccc(S(C)(=O)=O)cc1N1CC(CN)CC1=O.
What is the InChIKey of 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
The InChIKey is LUGKBYFWTLHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-3-4-11(19(2,17)18)6-12(9)15-8-10(7-14)5-13(15)16/h3-4,6,10H,5,7-8,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one has a molecular weight of 282.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168659855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).