1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone

C12H15NO3S — CID 134896821

IUPAC1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
SMILESCC(=O)C1(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-11(7-5-9)17(15,16)13-8-12(13,3)10(2)14/h4-7H,8H2,1-3H3
InChIKeyZFCMDOYTDUYGNN-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone

1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone (PubChem CID 134896821) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
PubChem CID134896821
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
SMILESCC(=O)C1(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-11(7-5-9)17(15,16)13-8-12(13,3)10(2)14/h4-7H,8H2,1-3H3
InChIKeyZFCMDOYTDUYGNN-UHFFFAOYSA-N
XLogP1.35
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.35
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

1-[(3R)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]ethanone
CID 59050237
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
CID 90429347
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
(2R)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118624689
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548314

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone?
The IUPAC name of 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone (CID 134896821) is 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone?
The canonical SMILES for 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone is CC(=O)C1(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone?
The InChIKey is ZFCMDOYTDUYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-6-11(7-5-9)17(15,16)13-8-12(13,3)10(2)14/h4-7H,8H2,1-3H3.
What are the key properties of 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone?
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone has a molecular weight of 253.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone is sourced from PubChem (CID 134896821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).