4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione

C11H16N4O4S — CID 66075399

IUPAC4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCCc1ncc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)[nH]1
InChIInChI=1S/C11H16N4O4S/c1-4-7-12-5-9(13-7)20(18,19)15-6-8(16)14-10(17)11(15,2)3/h5H,4,6H2,1-3H3,(H,12,13)(H,14,16,17)
InChIKeySBFZKPXQWDXAPI-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.60
Rot. Bonds3

About 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione

4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075399) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075399
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCCc1ncc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)[nH]1
InChIInChI=1S/C11H16N4O4S/c1-4-7-12-5-9(13-7)20(18,19)15-6-8(16)14-10(17)11(15,2)3/h5H,4,6H2,1-3H3,(H,12,13)(H,14,16,17)
InChIKeySBFZKPXQWDXAPI-UHFFFAOYSA-N
XLogP-0.60
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
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 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075399) is 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione is CCc1ncc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)[nH]1.
What is the InChIKey of 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is SBFZKPXQWDXAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-4-7-12-5-9(13-7)20(18,19)15-6-8(16)14-10(17)11(15,2)3/h5H,4,6H2,1-3H3,(H,12,13)(H,14,16,17).
What are the key properties of 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 300.34 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).