ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate

C17H23NO5S — CID 135069668

IUPACethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)C)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-6-23-16(20)17(15(19)11(2)3)13(5)18(17)24(21,22)14-9-7-12(4)8-10-14/h7-11,13H,6H2,1-5H3
InChIKeyCCWZIJHLVDMLKT-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.91
Rot. Bonds6

About ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate

ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate (PubChem CID 135069668) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
PubChem CID135069668
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)C)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-6-23-16(20)17(15(19)11(2)3)13(5)18(17)24(21,22)14-9-7-12(4)8-10-14/h7-11,13H,6H2,1-5H3
InChIKeyCCWZIJHLVDMLKT-UHFFFAOYSA-N
XLogP1.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-isopropylaziridine
CID 11778479
Ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 15370200
Tert-butyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10732773
N-p-toluenesulfonylaziridine-(2S)-carboxylic acid tert-butyl ester
CID 10924471
ethyl (2S,3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 10948126
ethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11809823
methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate
CID 12046121
Methyl 3,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12127845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate (CID 135069668) is ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate is CCOC(=O)C1(C(=O)C(C)C)C(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The InChIKey is CCWZIJHLVDMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-6-23-16(20)17(15(19)11(2)3)13(5)18(17)24(21,22)14-9-7-12(4)8-10-14/h7-11,13H,6H2,1-5H3.
What are the key properties of ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate is sourced from PubChem (CID 135069668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).