2-(benzenesulfonyl)cyclohexane-1-carbonitrile

C13H15NO2S — CID 64690352

IUPAC2-(benzenesulfonyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9H2
InChIKeyIKFYAWATTMWIMP-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.54
Rot. Bonds2

About 2-(benzenesulfonyl)cyclohexane-1-carbonitrile

2-(benzenesulfonyl)cyclohexane-1-carbonitrile (PubChem CID 64690352) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)cyclohexane-1-carbonitrile
PubChem CID64690352
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-(benzenesulfonyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9H2
InChIKeyIKFYAWATTMWIMP-UHFFFAOYSA-N
XLogP2.54
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(benzenesulfonyl)cyclohexane-1-carbonitrile (CID 64690352) is 2-(benzenesulfonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(benzenesulfonyl)cyclohexane-1-carbonitrile is N#CC1CCCCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)cyclohexane-1-carbonitrile?
The InChIKey is IKFYAWATTMWIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9H2.
What are the key properties of 2-(benzenesulfonyl)cyclohexane-1-carbonitrile?
2-(benzenesulfonyl)cyclohexane-1-carbonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64690352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).