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

C16H21NO5S — CID 135068721

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-5-22-15(19)16(14(18)11(2)3)10-17(16)23(20,21)13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3
InChIKeyUFFINPZYVJJDFI-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.53
Rot. Bonds6

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

ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate (PubChem CID 135068721) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
PubChem CID135068721
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(C(=O)C(C)C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO5S/c1-5-22-15(19)16(14(18)11(2)3)10-17(16)23(20,21)13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3
InChIKeyUFFINPZYVJJDFI-UHFFFAOYSA-N
XLogP1.53
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.53
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

diethyl 1-(4-methoxyphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 582717
ethyl (2R)-3-[(2R)-2-acetyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-2-methylpropanoate
CID 90429347
ethyl (2R)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102450742
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl 4-(methoxyamino)-4-methyl-1-(4-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylate
CID 102527887
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
[(5S)-5-ethoxycarbonyl-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptan-6-yl]-methylborinic acid
CID 59205747
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
CID 159445983

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate (CID 135068721) is ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate is CCOC(=O)C1(C(=O)C(C)C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
The InChIKey is UFFINPZYVJJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-5-22-15(19)16(14(18)11(2)3)10-17(16)23(20,21)13-8-6-12(4)7-9-13/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate is sourced from PubChem (CID 135068721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).