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

C18H23NO7S — CID 102487270

IUPACethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO7S/c1-5-25-16(21)11-15-18(13(4)20,17(22)26-6-2)19(15)27(23,24)14-9-7-12(3)8-10-14/h7-10,15H,5-6,11H2,1-4H3
InChIKeyYIUWNPDCDNNVNC-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.21
Rot. Bonds8

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

ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 102487270) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID102487270
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO7S/c1-5-25-16(21)11-15-18(13(4)20,17(22)26-6-2)19(15)27(23,24)14-9-7-12(3)8-10-14/h7-10,15H,5-6,11H2,1-4H3
InChIKeyYIUWNPDCDNNVNC-UHFFFAOYSA-N
XLogP1.21
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2S,3S,4R)-4-acetyl-3-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 12165533
methyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 12184387
Ethyl 2-acetyl-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487266
Diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate
CID 102487268
cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 134881273
Methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 134883968
Tert-butyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 134883969
Methyl 2-acetyl-3-butyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 135068720
Ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
Ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135069668
Ethyl 2-(cyclopropanecarbonyl)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 135069669
diethyl (3S)-3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 139121097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 102487270) is ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)CC1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is YIUWNPDCDNNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-5-25-16(21)11-15-18(13(4)20,17(22)26-6-2)19(15)27(23,24)14-9-7-12(3)8-10-14/h7-10,15H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 102487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).