1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one

C12H16N2O3S — CID 57011643

IUPAC1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one
SMILESCCS(=O)(=O)c1ccc(N2CCCC2=O)c(N)c1
InChIInChI=1S/C12H16N2O3S/c1-2-18(16,17)9-5-6-11(10(13)8-9)14-7-3-4-12(14)15/h5-6,8H,2-4,7,13H2,1H3
InChIKeyOKJCZTHZFIIOIO-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.19
Rot. Bonds3

About 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one

1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one (PubChem CID 57011643) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one
PubChem CID57011643
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one
SMILESCCS(=O)(=O)c1ccc(N2CCCC2=O)c(N)c1
InChIInChI=1S/C12H16N2O3S/c1-2-18(16,17)9-5-6-11(10(13)8-9)14-7-3-4-12(14)15/h5-6,8H,2-4,7,13H2,1H3
InChIKeyOKJCZTHZFIIOIO-UHFFFAOYSA-N
XLogP1.19
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-tert-butylphenyl)pyrrolidin-2-one
CID 166609111
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
3-methyl-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46773064
N-[(2S)-butan-2-yl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019233
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 53284182
3-bromo-N,N-dimethyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168940806
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 94027782
1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 58845272
4-ethyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635876
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
3-amino-4-(2-oxoazepan-1-yl)benzonitrile
CID 78967639

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one (CID 57011643) is 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one is CCS(=O)(=O)c1ccc(N2CCCC2=O)c(N)c1.
What is the InChIKey of 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one?
The InChIKey is OKJCZTHZFIIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-18(16,17)9-5-6-11(10(13)8-9)14-7-3-4-12(14)15/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one?
1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one has a molecular weight of 268.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-ethylsulfonylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 57011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).