3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide

C13H15N3O2S — CID 61122321

IUPAC3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2S/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,16H,3-4H2,1-2H3
InChIKeyQGTKZKIJPIXEGB-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.92
Rot. Bonds5

About 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide

3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide (PubChem CID 61122321) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
PubChem CID61122321
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2S/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,16H,3-4H2,1-2H3
InChIKeyQGTKZKIJPIXEGB-UHFFFAOYSA-N
XLogP1.92
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
CID 61123518
N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
CID 61123913
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
N-[3-(aminomethyl)pentan-3-yl]-3-cyanobenzenesulfonamide;hydrochloride
CID 119981457
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-cyano-N-(2,6-difluorophenyl)benzenesulfonamide
CID 8500884

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide (CID 61122321) is 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide is CCC(C#N)(CC)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide?
The InChIKey is QGTKZKIJPIXEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-13(4-2,10-15)16-19(17,18)12-7-5-6-11(8-12)9-14/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide?
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide has a molecular weight of 277.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 61122321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).