4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione

C11H12ClN3O4S — CID 66074222

IUPAC4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3O4S/c1-11(2)10(17)14-9(16)6-15(11)20(18,19)7-3-4-8(12)13-5-7/h3-5H,6H2,1-2H3,(H,14,16,17)
InChIKeyCNLLWWATAJYSOR-UHFFFAOYSA-N
MW317.75 g/mol
LogP0.16
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione

4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074222) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074222
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3O4S/c1-11(2)10(17)14-9(16)6-15(11)20(18,19)7-3-4-8(12)13-5-7/h3-5H,6H2,1-2H3,(H,14,16,17)
InChIKeyCNLLWWATAJYSOR-UHFFFAOYSA-N
XLogP0.16
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione (CID 66074222) is 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is CNLLWWATAJYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-11(2)10(17)14-9(16)6-15(11)20(18,19)7-3-4-8(12)13-5-7/h3-5H,6H2,1-2H3,(H,14,16,17).
What are the key properties of 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 317.75 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).