2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine

C12H16Cl2N2O2S — CID 136571530

IUPAC2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine
SMILESCS(=O)(=O)C1CCCN(Cc2c(Cl)ccnc2Cl)C1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19(17,18)9-3-2-6-16(7-9)8-10-11(13)4-5-15-12(10)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyAQTSNQKRXVCTEX-UHFFFAOYSA-N
MW323.25 g/mol
LogP2.40
Rot. Bonds3

About 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine

2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine (PubChem CID 136571530) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine
PubChem CID136571530
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Name2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine
SMILESCS(=O)(=O)C1CCCN(Cc2c(Cl)ccnc2Cl)C1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19(17,18)9-3-2-6-16(7-9)8-10-11(13)4-5-15-12(10)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyAQTSNQKRXVCTEX-UHFFFAOYSA-N
XLogP2.40
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 52.40
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 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine?
The IUPAC name of 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine (CID 136571530) is 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine.
What is the SMILES notation for 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine?
The canonical SMILES for 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine is CS(=O)(=O)C1CCCN(Cc2c(Cl)ccnc2Cl)C1.
What is the InChIKey of 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine?
The InChIKey is AQTSNQKRXVCTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-19(17,18)9-3-2-6-16(7-9)8-10-11(13)4-5-15-12(10)14/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine?
2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine has a molecular weight of 323.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[(3-methylsulfonylpiperidin-1-yl)methyl]pyridine is sourced from PubChem (CID 136571530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).