3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile

C11H13N3O2S — CID 81197231

IUPAC3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)(=O)CC1CNC1
InChIInChI=1S/C11H13N3O2S/c12-4-11-10(2-1-3-14-11)8-17(15,16)7-9-5-13-6-9/h1-3,9,13H,5-8H2
InChIKeyGDXDDUHEESWAGE-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.09
Rot. Bonds4

About 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile

3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile (PubChem CID 81197231) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile
PubChem CID81197231
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)(=O)CC1CNC1
InChIInChI=1S/C11H13N3O2S/c12-4-11-10(2-1-3-14-11)8-17(15,16)7-9-5-13-6-9/h1-3,9,13H,5-8H2
InChIKeyGDXDDUHEESWAGE-UHFFFAOYSA-N
XLogP0.09
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 112639899
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CID 75467555
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CID 84587740
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CID 125442291
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CID 127264891
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CID 132344666
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CID 132387269
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CID 164631520
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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile (CID 81197231) is 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile is N#Cc1ncccc1CS(=O)(=O)CC1CNC1.
What is the InChIKey of 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile?
The InChIKey is GDXDDUHEESWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-4-11-10(2-1-3-14-11)8-17(15,16)7-9-5-13-6-9/h1-3,9,13H,5-8H2.
What are the key properties of 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile?
3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethylsulfonylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 81197231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).