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

C13H17NO4S — CID 134883968

IUPACmethyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCC1C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-11-12(13(15)18-3)14(11)19(16,17)10-7-5-9(2)6-8-10/h5-8,11-12H,4H2,1-3H3
InChIKeyCEFMJONMBLERCO-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds4

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

methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 134883968) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID134883968
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCC1C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-11-12(13(15)18-3)14(11)19(16,17)10-7-5-9(2)6-8-10/h5-8,11-12H,4H2,1-3H3
InChIKeyCEFMJONMBLERCO-UHFFFAOYSA-N
XLogP1.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
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

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
methyl (2S)-1-(4-methylbenzenesulfonyl)-4-oxopyrrolidine-2-carboxylate
CID 44576563
Methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoate
CID 16746544
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
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 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
Ethyl 2-{[(4-methylphenyl)sulfonyl]amino}-5-hexenoate
CID 3587826

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 134883968) is methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCC1C(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is CEFMJONMBLERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-11-12(13(15)18-3)14(11)19(16,17)10-7-5-9(2)6-8-10/h5-8,11-12H,4H2,1-3H3.
What are the key properties of methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 134883968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).