2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine

C18H22N2O3S — CID 59718579

IUPAC2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(COC3CCNCC3)cn2)cc1
InChIInChI=1S/C18H22N2O3S/c1-24(21,22)17-5-3-15(4-6-17)18-7-2-14(12-20-18)13-23-16-8-10-19-11-9-16/h2-7,12,16,19H,8-11,13H2,1H3
InChIKeyXCTMUABVFYRPJK-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine

2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine (PubChem CID 59718579) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine
PubChem CID59718579
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(COC3CCNCC3)cn2)cc1
InChIInChI=1S/C18H22N2O3S/c1-24(21,22)17-5-3-15(4-6-17)18-7-2-14(12-20-18)13-23-16-8-10-19-11-9-16/h2-7,12,16,19H,8-11,13H2,1H3
InChIKeyXCTMUABVFYRPJK-UHFFFAOYSA-N
XLogP2.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine (CID 59718579) is 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine is CS(=O)(=O)c1ccc(-c2ccc(COC3CCNCC3)cn2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine?
The InChIKey is XCTMUABVFYRPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-24(21,22)17-5-3-15(4-6-17)18-7-2-14(12-20-18)13-23-16-8-10-19-11-9-16/h2-7,12,16,19H,8-11,13H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine?
2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine has a molecular weight of 346.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-5-(piperidin-4-yloxymethyl)pyridine is sourced from PubChem (CID 59718579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).