4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile

C21H19N3O2S — CID 25181802

IUPAC4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C21H19N3O2S/c1-17-4-2-6-20(23-17)7-3-5-18-12-14-24(15-13-18)27(25,26)21-10-8-19(16-22)9-11-21/h2,4-6,8-11H,12-15H2,1H3
InChIKeyBNKGWCWPTBNUPV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.02
Rot. Bonds2

About 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 25181802) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID25181802
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C21H19N3O2S/c1-17-4-2-6-20(23-17)7-3-5-18-12-14-24(15-13-18)27(25,26)21-10-8-19(16-22)9-11-21/h2,4-6,8-11H,12-15H2,1H3
InChIKeyBNKGWCWPTBNUPV-UHFFFAOYSA-N
XLogP3.02
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile (CID 25181802) is 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile is Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is BNKGWCWPTBNUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-17-4-2-6-20(23-17)7-3-5-18-12-14-24(15-13-18)27(25,26)21-10-8-19(16-22)9-11-21/h2,4-6,8-11H,12-15H2,1H3.
What are the key properties of 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 25181802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).