N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide

C13H15F3N2O2S — CID 51109256

IUPACN-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2S/c1-10(2)18(9-3-8-17)21(19,20)12-6-4-11(5-7-12)13(14,15)16/h4-7,10H,3,9H2,1-2H3
InChIKeyGMXUZLWYQJYTSZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.02
Rot. Bonds5

About N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide

N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 51109256) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID51109256
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC NameN-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O2S/c1-10(2)18(9-3-8-17)21(19,20)12-6-4-11(5-7-12)13(14,15)16/h4-7,10H,3,9H2,1-2H3
InChIKeyGMXUZLWYQJYTSZ-UHFFFAOYSA-N
XLogP3.02
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
N-(2-cyanoethyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 55206830
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
4-amino-N-(2-cyanoethyl)-2,6-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60985893
[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691
N-(2-cyanoethyl)-5-methyl-N-propan-2-yl-1H-pyrazole-4-sulfonamide
CID 54944620
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide (CID 51109256) is N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide is CC(C)N(CCC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GMXUZLWYQJYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-10(2)18(9-3-8-17)21(19,20)12-6-4-11(5-7-12)13(14,15)16/h4-7,10H,3,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide?
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 51109256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).