5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile

Systemtic Name: 5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile Openeye Name: 5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-2-carbonitrile CAS Name: 5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile IUPAC Name: 5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile Traditional Name: 5,9-ditosyl-1,5,9-triazacyclododecane-2-carbonitrile Formula: C24H32N4O4S2 MolecularWeight: 504.66528

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNC(CCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCNC(CCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)C#N

InChI

InChI=1S/C24H32N4O4S2/c1-20-5-9-23(10-6-20)33(29,30)27-15-3-14-26-22(19-25)13-18-28(17-4-16-27)34(31,32)24-11-7-21(2)8-12-24/h5-12,22,26H,3-4,13-18H2,1-2H3