2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile

C16H11FN4O3S — CID 169339030

IUPAC2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NN=C(C#N)C#N)cc2)c(F)c1
InChIInChI=1S/C16H11FN4O3S/c1-25(22,23)14-6-7-16(15(17)8-14)24-13-4-2-11(3-5-13)20-21-12(9-18)10-19/h2-8,20H,1H3
InChIKeyWRRPXDUQKBZRKI-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.84
Rot. Bonds5

About 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile

2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339030) has the molecular formula C16H11FN4O3S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339030
Molecular FormulaC16H11FN4O3S
Molecular Weight358.35 g/mol
Exact Mass358.05
IUPAC Name2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(NN=C(C#N)C#N)cc2)c(F)c1
InChIInChI=1S/C16H11FN4O3S/c1-25(22,23)14-6-7-16(15(17)8-14)24-13-4-2-11(3-5-13)20-21-12(9-18)10-19/h2-8,20H,1H3
InChIKeyWRRPXDUQKBZRKI-UHFFFAOYSA-N
XLogP2.84
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 163787838
dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
CID 168569936
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
2-[[4-(2-chlorophenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169342011
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenoxy)phenyl]ethanol
CID 63374650
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
2-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340479
2-[[3-fluoro-4-(3-methoxypropoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340200
2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339212
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169337420

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile (CID 169339030) is 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile is CS(=O)(=O)c1ccc(Oc2ccc(NN=C(C#N)C#N)cc2)c(F)c1.
What is the InChIKey of 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is WRRPXDUQKBZRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3S/c1-25(22,23)14-6-7-16(15(17)8-14)24-13-4-2-11(3-5-13)20-21-12(9-18)10-19/h2-8,20H,1H3.
What are the key properties of 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile?
2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 358.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).