3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile

C13H16N2O2S — CID 134896823

IUPAC3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
SMILESCCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C#N
InChIInChI=1S/C13H16N2O2S/c1-4-12-13(3,9-14)15(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12H,4H2,1-3H3
InChIKeyRHLZAIOCLYFRSW-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.06
Rot. Bonds3

About 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile

3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile (PubChem CID 134896823) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile.

Molecular Properties

Compound Name3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
PubChem CID134896823
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
SMILESCCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C#N
InChIInChI=1S/C13H16N2O2S/c1-4-12-13(3,9-14)15(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12H,4H2,1-3H3
InChIKeyRHLZAIOCLYFRSW-UHFFFAOYSA-N
XLogP2.06
TPSA60.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-butyl-2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 102507295
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
(2S,3S)-2-(hydroxymethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 10685556
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
1-[4,4-dimethyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethane-1,2-diol
CID 10756585
(1R,3R,5S,7S)-1,3-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11514842
cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 87839884
(2S,3S)-3-ethyl-2-(4-methoxyphenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonitrile
CID 134947328
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The IUPAC name of 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile (CID 134896823) is 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile.
What is the SMILES notation for 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The canonical SMILES for 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile is CCC1N(S(=O)(=O)c2ccc(C)cc2)C1(C)C#N.
What is the InChIKey of 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
The InChIKey is RHLZAIOCLYFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-12-13(3,9-14)15(12)18(16,17)11-7-5-10(2)6-8-11/h5-8,12H,4H2,1-3H3.
What are the key properties of 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile?
3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile has a molecular weight of 264.35 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile is sourced from PubChem (CID 134896823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).