ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C12H15NO4S — CID 15370200

IUPACethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-3-17-12(14)11-8-13(11)18(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyJYSKTQHALLOHJN-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds4

About ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 15370200) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID15370200
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-3-17-12(14)11-8-13(11)18(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyJYSKTQHALLOHJN-UHFFFAOYSA-N
XLogP0.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-methylphenylsulfonamido)acetate
CID 230685
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
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 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882
[Methyl-(toluene-4-sulfonyl)-amino]-acetic acid
CID 802555
Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
CID 10105740

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 15370200) is ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is JYSKTQHALLOHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-17-12(14)11-8-13(11)18(15,16)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 15370200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).