3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide

C13H19N3O2S — CID 106503686

IUPAC3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC#N)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-8-12(15)11(3)13(10(9)2)19(17,18)16(4)7-5-6-14/h8H,5,7,15H2,1-4H3
InChIKeyGYHFCSSYFHHXLQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.73
Rot. Bonds4

About 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide (PubChem CID 106503686) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
PubChem CID106503686
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)N(C)CCC#N)c1C
InChIInChI=1S/C13H19N3O2S/c1-9-8-12(15)11(3)13(10(9)2)19(17,18)16(4)7-5-6-14/h8H,5,7,15H2,1-4H3
InChIKeyGYHFCSSYFHHXLQ-UHFFFAOYSA-N
XLogP1.73
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.73
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,2,6-trimethylbenzenesulfonamide
CID 43258516
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507
3-amino-N,2,5,6-tetramethyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 106505023
ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
CID 106504662
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 114268504
3-amino-N-[(3-hydroxycyclobutyl)methyl]-N,2,5,6-tetramethylbenzenesulfonamide
CID 106505055
3-amino-2-bromo-5-chloro-N-(2-cyanoethyl)-N-methylbenzenesulfonamide
CID 62957583
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
3-amino-N-(2-cyanoethyl)-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 61138899
3-amino-N-cyclopentyl-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503761
N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 23853525

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide (CID 106503686) is 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)N(C)CCC#N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide?
The InChIKey is GYHFCSSYFHHXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-8-12(15)11(3)13(10(9)2)19(17,18)16(4)7-5-6-14/h8H,5,7,15H2,1-4H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.73, 4 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,2,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 106503686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).