3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide

C11H11FN2O2S — CID 114616452

IUPAC3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O2S/c1-8(2)7-14-17(15,16)10-3-4-11(12)9(5-10)6-13/h3-5,14H,1,7H2,2H3
InChIKeyHOEJRXYTQFXFEM-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.55
Rot. Bonds4

About 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide

3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 114616452) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID114616452
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H11FN2O2S/c1-8(2)7-14-17(15,16)10-3-4-11(12)9(5-10)6-13/h3-5,14H,1,7H2,2H3
InChIKeyHOEJRXYTQFXFEM-UHFFFAOYSA-N
XLogP1.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-N-cyclopropylacetamide
CID 63239304
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616524
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824138

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 114616452) is 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is HOEJRXYTQFXFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-8(2)7-14-17(15,16)10-3-4-11(12)9(5-10)6-13/h3-5,14H,1,7H2,2H3.
What are the key properties of 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 254.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 114616452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).