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

C19H20N4O2S — CID 58210578

IUPAC4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCC4)C3)n2)cc1
InChIInChI=1S/C19H20N4O2S/c20-13-15-5-7-16(8-6-15)18-3-1-4-19(21-18)26(24,25)23-12-9-17(14-23)22-10-2-11-22/h1,3-8,17H,2,9-12,14H2
InChIKeyXHCMSJHYEVLGDK-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.09
Rot. Bonds4

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

4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (PubChem CID 58210578) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
PubChem CID58210578
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCC4)C3)n2)cc1
InChIInChI=1S/C19H20N4O2S/c20-13-15-5-7-16(8-6-15)18-3-1-4-19(21-18)26(24,25)23-12-9-17(14-23)22-10-2-11-22/h1,3-8,17H,2,9-12,14H2
InChIKeyXHCMSJHYEVLGDK-UHFFFAOYSA-N
XLogP2.09
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile (CID 58210578) is 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCC4)C3)n2)cc1.
What is the InChIKey of 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
The InChIKey is XHCMSJHYEVLGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-13-15-5-7-16(8-6-15)18-3-1-4-19(21-18)26(24,25)23-12-9-17(14-23)22-10-2-11-22/h1,3-8,17H,2,9-12,14H2.
What are the key properties of 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile?
4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile has a molecular weight of 368.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 58210578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).