4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile

C18H19N3O2S — CID 58210998

IUPAC4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C18H19N3O2S/c1-14-9-11-21(12-10-14)24(22,23)18-4-2-3-17(20-18)16-7-5-15(13-19)6-8-16/h2-8,14H,9-12H2,1H3
InChIKeyVWUWLLOUELYXGW-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.04
Rot. Bonds3

About 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile

4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58210998) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58210998
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESCC1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C18H19N3O2S/c1-14-9-11-21(12-10-14)24(22,23)18-4-2-3-17(20-18)16-7-5-15(13-19)6-8-16/h2-8,14H,9-12H2,1H3
InChIKeyVWUWLLOUELYXGW-UHFFFAOYSA-N
XLogP3.04
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (CID 58210998) is 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is CC1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)CC1.
What is the InChIKey of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is VWUWLLOUELYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-14-9-11-21(12-10-14)24(22,23)18-4-2-3-17(20-18)16-7-5-15(13-19)6-8-16/h2-8,14H,9-12H2,1H3.
What are the key properties of 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58210998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).