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

C20H22N4O2S — CID 58211552

IUPAC4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)C3)n2)cc1
InChIInChI=1S/C20H22N4O2S/c21-14-16-6-8-17(9-7-16)19-4-3-5-20(22-19)27(25,26)24-13-10-18(15-24)23-11-1-2-12-23/h3-9,18H,1-2,10-13,15H2
InChIKeyDGJZUSAHCNSQGL-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.48
Rot. Bonds4

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

4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58211552) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58211552
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)C3)n2)cc1
InChIInChI=1S/C20H22N4O2S/c21-14-16-6-8-17(9-7-16)19-4-3-5-20(22-19)27(25,26)24-13-10-18(15-24)23-11-1-2-12-23/h3-9,18H,1-2,10-13,15H2
InChIKeyDGJZUSAHCNSQGL-UHFFFAOYSA-N
XLogP2.48
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (CID 58211552) is 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)C3)n2)cc1.
What is the InChIKey of 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is DGJZUSAHCNSQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-14-16-6-8-17(9-7-16)19-4-3-5-20(22-19)27(25,26)24-13-10-18(15-24)23-11-1-2-12-23/h3-9,18H,1-2,10-13,15H2.
What are the key properties of 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 382.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58211552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).