3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C12H15FN2O3S — CID 104600681

IUPAC3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S/c1-9(2)18-6-5-15-19(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyOKAROBUYRMNAST-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.40
Rot. Bonds6

About 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide

3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 104600681) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID104600681
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S/c1-9(2)18-6-5-15-19(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyOKAROBUYRMNAST-UHFFFAOYSA-N
XLogP1.40
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
3-cyano-4-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693958
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 104600681) is 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CC(C)OCCNS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is OKAROBUYRMNAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-9(2)18-6-5-15-19(16,17)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 286.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 104600681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).