ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

C15H19NO5S — CID 14543845

IUPACethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1C(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3
InChIKeyGIRZXZOXZGBXIU-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.48
Rot. Bonds5

About ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 14543845) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID14543845
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Nameethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1C(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3
InChIKeyGIRZXZOXZGBXIU-UHFFFAOYSA-N
XLogP1.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 14543845) is ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)C1C(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is GIRZXZOXZGBXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-4-12-13(15(18)21-5-2)16(14(12)17)22(19,20)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 14543845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).