5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C13H17NO4S — CID 3086694

IUPAC5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13-9-8-12(15)14(13)19(16,17)11-6-4-10(2)5-7-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyLSIPRUFFORHIQN-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.67
Rot. Bonds4

About 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 3086694) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID3086694
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-18-13-9-8-12(15)14(13)19(16,17)11-6-4-10(2)5-7-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyLSIPRUFFORHIQN-UHFFFAOYSA-N
XLogP1.67
TPSA63.68 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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 3086694) is 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is LSIPRUFFORHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-18-13-9-8-12(15)14(13)19(16,17)11-6-4-10(2)5-7-11/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 283.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 3086694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).