3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid

C13H15NO5S — CID 1276

IUPAC3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17)
InChIKeyQWRJBKGTEVHFRI-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.01
Rot. Bonds4

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

3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 1276) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
PubChem CID1276
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)O
InChIInChI=1S/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17)
InChIKeyQWRJBKGTEVHFRI-UHFFFAOYSA-N
XLogP1.01
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid (CID 1276) is 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid is CCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)O.
What is the InChIKey of 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is QWRJBKGTEVHFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid?
3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 1276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).