4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile

C15H20N2O2S — CID 79507311

IUPAC4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
SMILESCCC1CCCN1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-2-14-4-3-9-17(14)10-11-20(18,19)15-7-5-13(12-16)6-8-15/h5-8,14H,2-4,9-11H2,1H3
InChIKeyXQSNXMZYZZTJJS-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.21
Rot. Bonds5

About 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile

4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 79507311) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
PubChem CID79507311
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
SMILESCCC1CCCN1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-2-14-4-3-9-17(14)10-11-20(18,19)15-7-5-13(12-16)6-8-15/h5-8,14H,2-4,9-11H2,1H3
InChIKeyXQSNXMZYZZTJJS-UHFFFAOYSA-N
XLogP2.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[(2R)-1-[2-(4-chlorophenyl)sulfonylethyl]pyrrolidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile (CID 79507311) is 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile is CCC1CCCN1CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is XQSNXMZYZZTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-14-4-3-9-17(14)10-11-20(18,19)15-7-5-13(12-16)6-8-15/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79507311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).