3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione

C12H16N4O4S — CID 66068068

IUPAC3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
SMILESCNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)ccn1
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)8-4-5-14-9(6-8)13-3/h4-6H,7H2,1-3H3,(H,13,14)(H,15,17,18)
InChIKeyYROJTUDBMRMEES-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.45
Rot. Bonds3

About 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione

3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione (PubChem CID 66068068) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
PubChem CID66068068
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
SMILESCNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)ccn1
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)8-4-5-14-9(6-8)13-3/h4-6H,7H2,1-3H3,(H,13,14)(H,15,17,18)
InChIKeyYROJTUDBMRMEES-UHFFFAOYSA-N
XLogP-0.45
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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'}

Analyze 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione (CID 66068068) is 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione is CNc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)ccn1.
What is the InChIKey of 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
The InChIKey is YROJTUDBMRMEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)8-4-5-14-9(6-8)13-3/h4-6H,7H2,1-3H3,(H,13,14)(H,15,17,18).
What are the key properties of 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione?
3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione has a molecular weight of 312.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66068068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).