ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C15H19NO5S — CID 102487266

IUPACethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-5-21-14(18)15(12(4)17)11(3)16(15)22(19,20)13-8-6-10(2)7-9-13/h6-9,11H,5H2,1-4H3
InChIKeyFJAFWSYKUXKWHT-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.28
Rot. Bonds5

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

ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 102487266) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID102487266
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-5-21-14(18)15(12(4)17)11(3)16(15)22(19,20)13-8-6-10(2)7-9-13/h6-9,11H,5H2,1-4H3
InChIKeyFJAFWSYKUXKWHT-UHFFFAOYSA-N
XLogP1.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.28
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

methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384064
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882
1-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53382885
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Ethyl (2S)-1-(4-methylbenzene-1-sulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
CID 56837208
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395251
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 102487266) is ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1(C(C)=O)C(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is FJAFWSYKUXKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-5-21-14(18)15(12(4)17)11(3)16(15)22(19,20)13-8-6-10(2)7-9-13/h6-9,11H,5H2,1-4H3.
What are the key properties of ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 102487266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).