2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile

C15H17F2NO2S — CID 82933653

IUPAC2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
SMILESN#CC(C1CCCCCC1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO2S/c16-12-7-8-14(13(17)9-12)21(19,20)15(10-18)11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2
InChIKeyWJYGSWWUIGLFRK-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.60
Rot. Bonds3

About 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile

2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile (PubChem CID 82933653) has the molecular formula C15H17F2NO2S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
PubChem CID82933653
Molecular FormulaC15H17F2NO2S
Molecular Weight313.37 g/mol
Exact Mass313.09
IUPAC Name2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
SMILESN#CC(C1CCCCCC1)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C15H17F2NO2S/c16-12-7-8-14(13(17)9-12)21(19,20)15(10-18)11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2
InChIKeyWJYGSWWUIGLFRK-UHFFFAOYSA-N
XLogP3.60
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-2-(2,4-difluorophenyl)sulfonylacetonitrile
CID 82933692
2-cyclohexyl-2-(4-fluorophenyl)sulfonylacetonitrile
CID 82933978
2-cyclohexyl-2-(2,5-dichlorophenyl)sulfonylacetonitrile
CID 82933690
2-cycloheptyl-2-(2,5-dimethylphenyl)sulfonylacetonitrile
CID 82933425
N-[cyano(cyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
CID 61122132
1-cyclopentyl-2-(2,4-difluorophenyl)sulfonylethanamine
CID 104753985
N-(2-amino-1-cyclopentylethyl)-2,4-difluorobenzenesulfonamide
CID 106737805
2-(cyclohexylamino)-2-(2,4-difluorophenyl)acetonitrile
CID 54893948
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
1-cyclopropyl-2-(2,4-difluorophenyl)sulfonylethanamine
CID 64646053
2-(2-chloro-4-fluorophenyl)-2-cycloheptylacetonitrile
CID 82931142
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile?
The IUPAC name of 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile (CID 82933653) is 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile is N#CC(C1CCCCCC1)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile?
The InChIKey is WJYGSWWUIGLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2S/c16-12-7-8-14(13(17)9-12)21(19,20)15(10-18)11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2.
What are the key properties of 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile?
2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile has a molecular weight of 313.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-(2,4-difluorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 82933653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).