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

C16H22N2O2S — CID 79497587

IUPAC4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2CCCCCCC2)cc1
InChIInChI=1S/C16H22N2O2S/c17-14-15-6-8-16(9-7-15)21(19,20)13-12-18-10-4-2-1-3-5-11-18/h6-9H,1-5,10-13H2
InChIKeySNXLTTMXNSCDIC-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.60
Rot. Bonds4

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

4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 79497587) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
PubChem CID79497587
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCN2CCCCCCC2)cc1
InChIInChI=1S/C16H22N2O2S/c17-14-15-6-8-16(9-7-15)21(19,20)13-12-18-10-4-2-1-3-5-11-18/h6-9H,1-5,10-13H2
InChIKeySNXLTTMXNSCDIC-UHFFFAOYSA-N
XLogP2.60
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
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4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
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4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
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4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
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1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile (CID 79497587) is 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCN2CCCCCCC2)cc1.
What is the InChIKey of 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is SNXLTTMXNSCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c17-14-15-6-8-16(9-7-15)21(19,20)13-12-18-10-4-2-1-3-5-11-18/h6-9H,1-5,10-13H2.
What are the key properties of 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile?
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 306.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79497587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).