4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile

C21H24N4O2S — CID 58211042

IUPAC4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)C3)n2)cc1
InChIInChI=1S/C21H24N4O2S/c22-15-17-7-9-18(10-8-17)20-5-4-6-21(23-20)28(26,27)25-14-11-19(16-25)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14,16H2
InChIKeyHETVZUFXOVGITC-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.87
Rot. Bonds4

About 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile

4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58211042) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58211042
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)C3)n2)cc1
InChIInChI=1S/C21H24N4O2S/c22-15-17-7-9-18(10-8-17)20-5-4-6-21(23-20)28(26,27)25-14-11-19(16-25)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14,16H2
InChIKeyHETVZUFXOVGITC-UHFFFAOYSA-N
XLogP2.87
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (CID 58211042) is 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)C3)n2)cc1.
What is the InChIKey of 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is HETVZUFXOVGITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c22-15-17-7-9-18(10-8-17)20-5-4-6-21(23-20)28(26,27)25-14-11-19(16-25)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14,16H2.
What are the key properties of 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 396.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58211042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).