N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide

C13H17FN2O2S — CID 61122121

IUPACN-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H17FN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-11(14)7-6-10(12)3/h6-8,16H,4-5H2,1-3H3
InChIKeyWKTZOOUVQLDWEZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.49
Rot. Bonds5

About N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide

N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 61122121) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
PubChem CID61122121
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCCC(C#N)(CC)NS(=O)(=O)c1cc(F)ccc1C
InChIInChI=1S/C13H17FN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-11(14)7-6-10(12)3/h6-8,16H,4-5H2,1-3H3
InChIKeyWKTZOOUVQLDWEZ-UHFFFAOYSA-N
XLogP2.49
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide 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

N-(2-cyanopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61127713
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
CID 79807028
N-(3-cyanopentan-3-yl)-3-fluorobenzenesulfonamide
CID 61123913
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
N-(2-cyanopropan-2-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 61127715
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
N-(3-cyanopentan-3-yl)-3-methylbenzenesulfonamide
CID 61123518
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
5-fluoro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82714803
N-[(3-cyanophenyl)methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 61061992

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide (CID 61122121) is N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide is CCC(C#N)(CC)NS(=O)(=O)c1cc(F)ccc1C.
What is the InChIKey of N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is WKTZOOUVQLDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-4-13(5-2,9-15)16-19(17,18)12-8-11(14)7-6-10(12)3/h6-8,16H,4-5H2,1-3H3.
What are the key properties of N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide?
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 284.36 g/mol, XLogP of 2.49, 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)-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 61122121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).