2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile

C17H23NO2S — CID 82933425

IUPAC2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C(C#N)C2CCCCCC2)c1
InChIInChI=1S/C17H23NO2S/c1-13-9-10-14(2)16(11-13)21(19,20)17(12-18)15-7-5-3-4-6-8-15/h9-11,15,17H,3-8H2,1-2H3
InChIKeyZSTXJIZHVQXALZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.94
Rot. Bonds3

About 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile

2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile (PubChem CID 82933425) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile
PubChem CID82933425
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C(C#N)C2CCCCCC2)c1
InChIInChI=1S/C17H23NO2S/c1-13-9-10-14(2)16(11-13)21(19,20)17(12-18)15-7-5-3-4-6-8-15/h9-11,15,17H,3-8H2,1-2H3
InChIKeyZSTXJIZHVQXALZ-UHFFFAOYSA-N
XLogP3.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
CID 82933653
2-cyclopentyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
CID 82933692
2-(difluoromethylsulfonyl)-1,4-dimethylbenzene
CID 4163708
N-[cyano(cyclohexyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539335
N-cyclododecyl-2,4-dimethylbenzenesulfonamide
CID 19681945
N-(2-bromocyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 114297356
N-(2-hydroxycyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 55064031
1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519420
N-(1-cyano-4-methylcyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 61122477
(2S)-2-cyclohexyl-2-(4-methylphenyl)acetonitrile
CID 51669423
N-[(1R,2S)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 95706281
N-[(1S,2R)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 100581918

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile (CID 82933425) is 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile is Cc1ccc(C)c(S(=O)(=O)C(C#N)C2CCCCCC2)c1.
What is the InChIKey of 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile?
The InChIKey is ZSTXJIZHVQXALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-9-10-14(2)16(11-13)21(19,20)17(12-18)15-7-5-3-4-6-8-15/h9-11,15,17H,3-8H2,1-2H3.
What are the key properties of 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile?
2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile has a molecular weight of 305.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 82933425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).