4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

C10H13ClN4O4S — CID 66074612

IUPAC4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCn1cnc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)c1Cl
InChIInChI=1S/C10H13ClN4O4S/c1-10(2)9(17)13-6(16)4-15(10)20(18,19)8-7(11)14(3)5-12-8/h5H,4H2,1-3H3,(H,13,16,17)
InChIKeyNKQPWJZQCBRUEZ-UHFFFAOYSA-N
MW320.76 g/mol
LogP-0.50
Rot. Bonds2

About 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074612) has the molecular formula C10H13ClN4O4S and a molecular weight of 320.76 g/mol. Its IUPAC name is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074612
Molecular FormulaC10H13ClN4O4S
Molecular Weight320.76 g/mol
Exact Mass320.03
IUPAC Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCn1cnc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)c1Cl
InChIInChI=1S/C10H13ClN4O4S/c1-10(2)9(17)13-6(16)4-15(10)20(18,19)8-7(11)14(3)5-12-8/h5H,4H2,1-3H3,(H,13,16,17)
InChIKeyNKQPWJZQCBRUEZ-UHFFFAOYSA-N
XLogP-0.50
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
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-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (CID 66074612) is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is Cn1cnc(S(=O)(=O)N2CC(=O)NC(=O)C2(C)C)c1Cl.
What is the InChIKey of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is NKQPWJZQCBRUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4S/c1-10(2)9(17)13-6(16)4-15(10)20(18,19)8-7(11)14(3)5-12-8/h5H,4H2,1-3H3,(H,13,16,17).
What are the key properties of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 320.76 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).