3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C11H11FN2O2S — CID 3851600

IUPAC3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O2S/c1-14(2)8-11(7-13)17(15,16)10-5-3-9(12)4-6-10/h3-6,8H,1-2H3
InChIKeyHUGGHJJSESHSKA-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.53
Rot. Bonds3

About 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 3851600) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID3851600
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCN(C)C=C(C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O2S/c1-14(2)8-11(7-13)17(15,16)10-5-3-9(12)4-6-10/h3-6,8H,1-2H3
InChIKeyHUGGHJJSESHSKA-UHFFFAOYSA-N
XLogP1.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 3851600) is 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is CN(C)C=C(C#N)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is HUGGHJJSESHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-14(2)8-11(7-13)17(15,16)10-5-3-9(12)4-6-10/h3-6,8H,1-2H3.
What are the key properties of 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 254.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3851600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).