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

C20H22N4O3S — CID 58210755

IUPAC4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCOCC4)C3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c21-14-16-4-6-17(7-5-16)19-2-1-3-20(22-19)28(25,26)24-9-8-18(15-24)23-10-12-27-13-11-23/h1-7,18H,8-13,15H2
InChIKeyOUYPFRFSSZKQPS-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.72
Rot. Bonds4

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

4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58210755) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58210755
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCOCC4)C3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c21-14-16-4-6-17(7-5-16)19-2-1-3-20(22-19)28(25,26)24-9-8-18(15-24)23-10-12-27-13-11-23/h1-7,18H,8-13,15H2
InChIKeyOUYPFRFSSZKQPS-UHFFFAOYSA-N
XLogP1.72
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile (CID 58210755) is 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCOCC4)C3)n2)cc1.
What is the InChIKey of 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is OUYPFRFSSZKQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c21-14-16-4-6-17(7-5-16)19-2-1-3-20(22-19)28(25,26)24-9-8-18(15-24)23-10-12-27-13-11-23/h1-7,18H,8-13,15H2.
What are the key properties of 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile?
4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 398.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).