1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine

C11H16ClN3O2S — CID 35150863

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-4-14(5-7-15)9-10-2-3-11(12)13-8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyYONYQZUYKSDCOS-UHFFFAOYSA-N
MW289.79 g/mol
LogP0.81
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine

1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 35150863) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
PubChem CID35150863
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-4-14(5-7-15)9-10-2-3-11(12)13-8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyYONYQZUYKSDCOS-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine (CID 35150863) is 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is YONYQZUYKSDCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-18(16,17)15-6-4-14(5-7-15)9-10-2-3-11(12)13-8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine?
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 289.79 g/mol, XLogP of 0.81, 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)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 35150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).