3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide

C10H8FN3O2S — CID 55171923

IUPAC3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H8FN3O2S/c11-10-3-2-9(6-8(10)7-13)17(15,16)14-5-1-4-12/h2-3,6,14H,1,5H2
InChIKeyWYCHYSXGCXTILE-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.89
Rot. Bonds4

About 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide

3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide (PubChem CID 55171923) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
PubChem CID55171923
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
SMILESN#CCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C10H8FN3O2S/c11-10-3-2-9(6-8(10)7-13)17(15,16)14-5-1-4-12/h2-3,6,14H,1,5H2
InChIKeyWYCHYSXGCXTILE-UHFFFAOYSA-N
XLogP0.89
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
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-fluorobenzenesulfonohydrazide
CID 63288067
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63239719
3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693958

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide (CID 55171923) is 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide is N#CCCNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide?
The InChIKey is WYCHYSXGCXTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-10-3-2-9(6-8(10)7-13)17(15,16)14-5-1-4-12/h2-3,6,14H,1,5H2.
What are the key properties of 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide?
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide has a molecular weight of 253.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 55171923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).