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

C15H19NO6S — CID 582727

IUPACdiethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)10-16(15)23(19,20)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyFIOHKIOYVPJIDQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.86
Rot. Bonds6

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

diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (PubChem CID 582727) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
PubChem CID582727
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namediethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)10-16(15)23(19,20)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyFIOHKIOYVPJIDQ-UHFFFAOYSA-N
XLogP0.86
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
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
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
Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
CID 10105740
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
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
(S)-Methyl 1-tosylaziridine-2-carboxylate
CID 10445076

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate (CID 582727) is diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
The InChIKey is FIOHKIOYVPJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)10-16(15)23(19,20)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate?
diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 582727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).