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

C11H11FN2O2S — CID 1488200

IUPAC(Z)-3-(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/b11-8-
InChIKeyHUGGHJJSESHSKA-FLIBITNWSA-N
MW254.29 g/mol
LogP1.53
Rot. Bonds3

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

(Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 1488200) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID1488200
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name(Z)-3-(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/b11-8-
InChIKeyHUGGHJJSESHSKA-FLIBITNWSA-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 (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 1488200) is (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is HUGGHJJSESHSKA-FLIBITNWSA-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/b11-8-.
What are the key properties of (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
(Z)-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 (Z)-3-(dimethylamino)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 1488200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).