N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide

C12H15FN2O2S — CID 61123913

IUPACN-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4H2,1-2H3
InChIKeyVIFSGLNBRGLLBY-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.19
Rot. Bonds5

About N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide

N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 61123913) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
PubChem CID61123913
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4H2,1-2H3
InChIKeyVIFSGLNBRGLLBY-UHFFFAOYSA-N
XLogP2.19
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
CID 61123518
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61122121
N-[3-(aminomethyl)pentan-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119981274
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
2-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262307
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluorobenzenesulfonamide
CID 115310585
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
N-(1-amino-2-cyclopropylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 115307970

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide (CID 61123913) is N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide is CCC(C#N)(CC)NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is VIFSGLNBRGLLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-12(4-2,9-14)15-18(16,17)11-7-5-6-10(13)8-11/h5-8,15H,3-4H2,1-2H3.
What are the key properties of N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide?
N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 61123913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).