2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid

C13H15NO5S — CID 24696772

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C13H15NO5S/c15-12(14-7-3-4-8-14)9-20(18,19)11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyDOKKXUAYVRDTDI-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.78
Rot. Bonds4

About 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid (PubChem CID 24696772) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
PubChem CID24696772
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCC1
InChIInChI=1S/C13H15NO5S/c15-12(14-7-3-4-8-14)9-20(18,19)11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17)
InChIKeyDOKKXUAYVRDTDI-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
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2-(azetidin-1-ylsulfonyl)benzoic acid
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2-(2-amino-4-chlorophenyl)sulfonyl-1-piperidin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid (CID 24696772) is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)CC(=O)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The InChIKey is DOKKXUAYVRDTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(14-7-3-4-8-14)9-20(18,19)11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17).
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid is sourced from PubChem (CID 24696772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).