N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide

C13H18N2O2S — CID 61123518

IUPACN-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H18N2O2S/c1-4-13(5-2,10-14)15-18(16,17)12-8-6-7-11(3)9-12/h6-9,15H,4-5H2,1-3H3
InChIKeyXXIQRBOBUQCRTO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.36
Rot. Bonds5

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

N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide (PubChem CID 61123518) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
PubChem CID61123518
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C13H18N2O2S/c1-4-13(5-2,10-14)15-18(16,17)12-8-6-7-11(3)9-12/h6-9,15H,4-5H2,1-3H3
InChIKeyXXIQRBOBUQCRTO-UHFFFAOYSA-N
XLogP2.36
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
CID 61123913
3-cyano-N-(3-cyanopentan-3-yl)benzenesulfonamide
CID 61122321
N-chloro-3-methylbenzenesulfonamide
CID 18672211
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
N-(3-cyanopropyl)-3-methylbenzenesulfonamide
CID 62667392
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61122121
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N-[2-(aminomethyl)-2-ethylbutyl]-3-methylbenzenesulfonamide
CID 106251096
sodium 3-methylbenzenesulfonate
CID 23684709

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide (CID 61123518) is N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide is CCC(C#N)(CC)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide?
The InChIKey is XXIQRBOBUQCRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-13(5-2,10-14)15-18(16,17)12-8-6-7-11(3)9-12/h6-9,15H,4-5H2,1-3H3.
What are the key properties of N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide?
N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.36, 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-methylbenzenesulfonamide is sourced from PubChem (CID 61123518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).