ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

C15H19NO4S — CID 563534

IUPACethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC
InChIInChI=1S/C15H19NO4S/c1-4-12-10-16(14(12)15(17)20-5-2)21(18,19)13-8-6-11(3)7-9-13/h4,6-9,12,14H,1,5,10H2,2-3H3
InChIKeyMEDWRLRBKFQPHW-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds5

About ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 563534) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID563534
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nameethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC
InChIInChI=1S/C15H19NO4S/c1-4-12-10-16(14(12)15(17)20-5-2)21(18,19)13-8-6-11(3)7-9-13/h4,6-9,12,14H,1,5,10H2,2-3H3
InChIKeyMEDWRLRBKFQPHW-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 563534) is ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is MEDWRLRBKFQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-4-12-10-16(14(12)15(17)20-5-2)21(18,19)13-8-6-11(3)7-9-13/h4,6-9,12,14H,1,5,10H2,2-3H3.
What are the key properties of ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 563534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).