1,4-bis-(4-methylphenyl)sulfonyl-7-(phenylmethyl)-1,4,7-triazonane

Systemtic Name: 1,4-bis-(4-methylphenyl)sulfonyl-7-(phenylmethyl)-1,4,7-triazonane Openeye Name: 1-benzyl-4,7-bis(p-tolylsulfonyl)-1,4,7-triazonane CAS Name: 1,4-bis-(4-methylphenyl)sulfonyl-7-(phenylmethyl)-1,4,7-triazonane IUPAC Name: 1-benzyl-4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-triazonane Traditional Name: 1-benzyl-4,7-ditosyl-1,4,7-triazonane Formula: C27H33N3O4S2 MolecularWeight: 527.69862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C27H33N3O4S2/c1-23-8-12-26(13-9-23)35(31,32)29-18-16-28(22-25-6-4-3-5-7-25)17-19-30(21-20-29)36(33,34)27-14-10-24(2)11-15-27/h3-15H,16-22H2,1-2H3