4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile

C18H16N2O2S — CID 22917630

IUPAC4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cn1
InChIInChI=1S/C18H16N2O2S/c1-23(21,22)18-10-9-15(12-20-18)17-4-2-3-16(17)14-7-5-13(11-19)6-8-14/h5-10,12H,2-4H2,1H3
InChIKeyBQOUAAAECHNNKB-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.45
Rot. Bonds3

About 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile

4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile (PubChem CID 22917630) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile
PubChem CID22917630
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cn1
InChIInChI=1S/C18H16N2O2S/c1-23(21,22)18-10-9-15(12-20-18)17-4-2-3-16(17)14-7-5-13(11-19)6-8-14/h5-10,12H,2-4H2,1H3
InChIKeyBQOUAAAECHNNKB-UHFFFAOYSA-N
XLogP3.45
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile?
The IUPAC name of 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile (CID 22917630) is 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile is CS(=O)(=O)c1ccc(C2=C(c3ccc(C#N)cc3)CCC2)cn1.
What is the InChIKey of 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile?
The InChIKey is BQOUAAAECHNNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-23(21,22)18-10-9-15(12-20-18)17-4-2-3-16(17)14-7-5-13(11-19)6-8-14/h5-10,12H,2-4H2,1H3.
What are the key properties of 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile?
4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile is sourced from PubChem (CID 22917630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).