1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine

C11H16ClN3O2S — CID 822459

IUPAC1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-2-14-5-7-15(8-6-14)18(16,17)10-3-4-11(12)13-9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyIHNXDZSFVAKMPS-UHFFFAOYSA-N
MW289.79 g/mol
LogP1.06
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine

1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine (PubChem CID 822459) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine
PubChem CID822459
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-2-14-5-7-15(8-6-14)18(16,17)10-3-4-11(12)13-9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyIHNXDZSFVAKMPS-UHFFFAOYSA-N
XLogP1.06
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine (CID 822459) is 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine?
The InChIKey is IHNXDZSFVAKMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-2-14-5-7-15(8-6-14)18(16,17)10-3-4-11(12)13-9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine?
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine has a molecular weight of 289.79 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine is sourced from PubChem (CID 822459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).