2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile

C17H23NO2S — CID 64689938

IUPAC2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)14-10-9-13(12-18)16(11-14)21(19,20)15-7-5-4-6-8-15/h4-8,13-14,16H,9-11H2,1-3H3
InChIKeyGSROOFMADGRYLU-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.81
Rot. Bonds2

About 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile

2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile (PubChem CID 64689938) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
PubChem CID64689938
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO2S/c1-17(2,3)14-10-9-13(12-18)16(11-14)21(19,20)15-7-5-4-6-8-15/h4-8,13-14,16H,9-11H2,1-3H3
InChIKeyGSROOFMADGRYLU-UHFFFAOYSA-N
XLogP3.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile (CID 64689938) is 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile?
The InChIKey is GSROOFMADGRYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-17(2,3)14-10-9-13(12-18)16(11-14)21(19,20)15-7-5-4-6-8-15/h4-8,13-14,16H,9-11H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile?
2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile has a molecular weight of 305.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).