3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide

C12H17N3O2S — CID 43258516

IUPAC3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C12H17N3O2S/c1-9-5-6-11(14)10(2)12(9)18(16,17)15(3)8-4-7-13/h5-6H,4,8,14H2,1-3H3
InChIKeyCNPHXDJQHUSQQH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.42
Rot. Bonds4

About 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide

3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide (PubChem CID 43258516) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide
PubChem CID43258516
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)N(C)CCC#N
InChIInChI=1S/C12H17N3O2S/c1-9-5-6-11(14)10(2)12(9)18(16,17)15(3)8-4-7-13/h5-6H,4,8,14H2,1-3H3
InChIKeyCNPHXDJQHUSQQH-UHFFFAOYSA-N
XLogP1.42
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.42
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-ethyl-2,6-dimethylbenzenesulfonamide
CID 61138899
3-amino-N-(2-cyanoethyl)-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503686
3-amino-N-[2-(dimethylamino)ethyl]-N,2,6-trimethylbenzenesulfonamide
CID 63693737
3-amino-N,2,6-trimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849889
3-amino-N,2,6-trimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656524
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
3-amino-N,2,6-trimethyl-N-propan-2-ylbenzenesulfonamide
CID 43257149
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
CID 64511956
6-amino-N-butyl-N,2,3-trimethylbenzenesulfonamide
CID 43258017
5-amino-2-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 114268504
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide (CID 43258516) is 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)N(C)CCC#N.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is CNPHXDJQHUSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-5-6-11(14)10(2)12(9)18(16,17)15(3)8-4-7-13/h5-6H,4,8,14H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide?
3-amino-N-(2-cyanoethyl)-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.42, 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,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 43258516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).