3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide

C13H19N3O2S — CID 61138899

IUPAC3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C13H19N3O2S/c1-4-16(9-5-8-14)19(17,18)13-10(2)6-7-12(15)11(13)3/h6-7H,4-5,9,15H2,1-3H3
InChIKeyKMIFLYBRGFOUBV-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.81
Rot. Bonds5

About 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide (PubChem CID 61138899) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
PubChem CID61138899
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C
InChIInChI=1S/C13H19N3O2S/c1-4-16(9-5-8-14)19(17,18)13-10(2)6-7-12(15)11(13)3/h6-7H,4-5,9,15H2,1-3H3
InChIKeyKMIFLYBRGFOUBV-UHFFFAOYSA-N
XLogP1.81
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide
CID 43258516
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
6-amino-N-ethyl-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide
CID 54880006
3-amino-N-ethyl-2,6-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 79477818
3-amino-N-ethyl-N-(furan-2-ylmethyl)-2,6-dimethylbenzenesulfonamide
CID 61105127
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
3-amino-N-[2-(dimethylamino)ethyl]-N,2,6-trimethylbenzenesulfonamide
CID 63693737
3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849889
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide (CID 61138899) is 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide is CCN(CCC#N)S(=O)(=O)c1c(C)ccc(N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide?
The InChIKey is KMIFLYBRGFOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-16(9-5-8-14)19(17,18)13-10(2)6-7-12(15)11(13)3/h6-7H,4-5,9,15H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 61138899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).