5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine

C13H19ClN2O3S — CID 107396156

IUPAC5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(CCl)cn2)C1
InChIInChI=1S/C13H19ClN2O3S/c1-13(19-2)6-3-7-16(10-13)20(17,18)12-5-4-11(8-14)9-15-12/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyRVKYMRJPMUZNIG-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.01
Rot. Bonds4

About 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine

5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine (PubChem CID 107396156) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine
PubChem CID107396156
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(CCl)cn2)C1
InChIInChI=1S/C13H19ClN2O3S/c1-13(19-2)6-3-7-16(10-13)20(17,18)12-5-4-11(8-14)9-15-12/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyRVKYMRJPMUZNIG-UHFFFAOYSA-N
XLogP2.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine?
The IUPAC name of 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine (CID 107396156) is 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine.
What is the SMILES notation for 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine?
The canonical SMILES for 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine is COC1(C)CCCN(S(=O)(=O)c2ccc(CCl)cn2)C1.
What is the InChIKey of 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine?
The InChIKey is RVKYMRJPMUZNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-13(19-2)6-3-7-16(10-13)20(17,18)12-5-4-11(8-14)9-15-12/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine?
5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine has a molecular weight of 318.83 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylpyridine is sourced from PubChem (CID 107396156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).