3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione

C11H12FN3O4S — CID 66069717

IUPAC3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-9-11(17)14-10(16)6-15(9)20(18,19)8-3-7(12)4-13-5-8/h3-5,9H,2,6H2,1H3,(H,14,16,17)
InChIKeyZQKKSRRYCFCWFJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.35
Rot. Bonds3

About 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione

3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione (PubChem CID 66069717) has the molecular formula C11H12FN3O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
PubChem CID66069717
Molecular FormulaC11H12FN3O4S
Molecular Weight301.30 g/mol
Exact Mass301.05
IUPAC Name3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FN3O4S/c1-2-9-11(17)14-10(16)6-15(9)20(18,19)8-3-7(12)4-13-5-8/h3-5,9H,2,6H2,1H3,(H,14,16,17)
InChIKeyZQKKSRRYCFCWFJ-UHFFFAOYSA-N
XLogP-0.35
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione (CID 66069717) is 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The InChIKey is ZQKKSRRYCFCWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4S/c1-2-9-11(17)14-10(16)6-15(9)20(18,19)8-3-7(12)4-13-5-8/h3-5,9H,2,6H2,1H3,(H,14,16,17).
What are the key properties of 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione has a molecular weight of 301.30 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).