4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione

C12H16N4O4S — CID 66061656

IUPAC4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
SMILESCCCNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccn1
InChIInChI=1S/C12H16N4O4S/c1-2-4-13-10-6-9(3-5-14-10)21(19,20)16-7-11(17)15-12(18)8-16/h3,5-6H,2,4,7-8H2,1H3,(H,13,14)(H,15,17,18)
InChIKeyLHUMVJLQLDXSIY-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.45
Rot. Bonds5

About 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione

4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione (PubChem CID 66061656) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
PubChem CID66061656
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
SMILESCCCNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccn1
InChIInChI=1S/C12H16N4O4S/c1-2-4-13-10-6-9(3-5-14-10)21(19,20)16-7-11(17)15-12(18)8-16/h3,5-6H,2,4,7-8H2,1H3,(H,13,14)(H,15,17,18)
InChIKeyLHUMVJLQLDXSIY-UHFFFAOYSA-N
XLogP-0.45
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The IUPAC name of 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione (CID 66061656) is 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione is CCCNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccn1.
What is the InChIKey of 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The InChIKey is LHUMVJLQLDXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-2-4-13-10-6-9(3-5-14-10)21(19,20)16-7-11(17)15-12(18)8-16/h3,5-6H,2,4,7-8H2,1H3,(H,13,14)(H,15,17,18).
What are the key properties of 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione has a molecular weight of 312.35 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66061656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).