1H-1,4,7-Triazonine, octahydro-1-[(4-methylphenyl)sulfonyl]-

HCID 5246952

Notes Reactions

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Basic information

CAS: 129422-96-4
Standard SMILES: Cc1ccc(S(=O)(=O)N2CCNCCNCC2)cc1
InChIKey: AKZCCDAIHAGQDT-UHFFFAOYSA-N
Molecular formula: C13H21N3O2S
Average molar mass: 283.39 g/mol
Monoisotopic mass: 283.13544809

Names & identifiers

Preferred name: 1H-1,4,7-Triazonine, octahydro-1-[(4-methylphenyl)sulfonyl]-
IUPAC: 1-(4-methylphenyl)sulfonyl-1,4,7-triazonane

Names & synonyms

129422-96-41H-1,4,7-Triazonine, octahydro-1-[(4-methylphenyl)sulfonyl]-1-Tosyl-1,4,7-triazonaneSCHEMBL3419433DTXSID80413013AKZCCDAIHAGQDT-UHFFFAOYSA-N1-(p-toluenesulfonyl)-1,4,7-triazacyclononane1-(p-tolylsulphonyl)-1,4,7-triazacyclononane1-(4-Methylbenzene-1-sulfonyl)-1,4,7-triazonane

Database identifiers

CAS: 129422-96-4
PubChem CID: 5246952
DTXSID: DTXSID80413013
Nikkaji: J721.048E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 69.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 349

Related reactions

2 records

New reaction record

HRID 833492As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1841837As productuspto-grants-2015_02

Compound notes

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