5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one

C13H17NO6S2 — CID 3086708

IUPAC5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H17NO6S2/c1-3-20-13-8-7-12(15)14(13)22(18,19)11-6-4-5-10(9-11)21(2,16)17/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyQRNMKOLIGWORBL-UHFFFAOYSA-N
MW347.41 g/mol
LogP0.76
Rot. Bonds5

About 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one

5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 3086708) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one
PubChem CID3086708
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Name5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one
SMILESCCOC1CCC(=O)N1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H17NO6S2/c1-3-20-13-8-7-12(15)14(13)22(18,19)11-6-4-5-10(9-11)21(2,16)17/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyQRNMKOLIGWORBL-UHFFFAOYSA-N
XLogP0.76
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one (CID 3086708) is 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one is CCOC1CCC(=O)N1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is QRNMKOLIGWORBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S2/c1-3-20-13-8-7-12(15)14(13)22(18,19)11-6-4-5-10(9-11)21(2,16)17/h4-6,9,13H,3,7-8H2,1-2H3.
What are the key properties of 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one?
5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 347.41 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 3086708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).