diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate

C17H21NO7S — CID 102487268

IUPACdiethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H21NO7S/c1-5-24-15(20)14-17(12(4)19,16(21)25-6-2)18(14)26(22,23)13-9-7-11(3)8-10-13/h7-10,14H,5-6H2,1-4H3
InChIKeyZIRWKVZGBKYZPH-UHFFFAOYSA-N
MW383.42 g/mol
LogP0.82
Rot. Bonds7

About diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate

diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate (PubChem CID 102487268) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate
PubChem CID102487268
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namediethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate
SMILESCCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C17H21NO7S/c1-5-24-15(20)14-17(12(4)19,16(21)25-6-2)18(14)26(22,23)13-9-7-11(3)8-10-13/h7-10,14H,5-6H2,1-4H3
InChIKeyZIRWKVZGBKYZPH-UHFFFAOYSA-N
XLogP0.82
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.82
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

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
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
ethyl 4-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15524515
Ethyl 3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 73089018
Ethyl (2S)-1,2,3,4-tetrahydro-1-((4-methylphenyl)sulfonyl)-4-oxo-2-pyridinecarboxylate
CID 100954298
ethyl 1-(4-methylphenyl)sulfonyl-4-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101198586
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate
CID 101666803

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate?
The IUPAC name of diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate (CID 102487268) is diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate is CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate?
The InChIKey is ZIRWKVZGBKYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-5-24-15(20)14-17(12(4)19,16(21)25-6-2)18(14)26(22,23)13-9-7-11(3)8-10-13/h7-10,14H,5-6H2,1-4H3.
What are the key properties of diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate?
diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate has a molecular weight of 383.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-1-(4-methylphenyl)sulfonylaziridine-2,3-dicarboxylate is sourced from PubChem (CID 102487268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).