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

Systemtic Name: 5,9-bis-(4-methylphenyl)sulfonyl-1-oxidanyl-1,5,9-triazacyclododecane-2-carbonitrile Openeye Name: 1-hydroxy-5,9-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane-2-carbonitrile CAS Name: 1-hydroxy-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile IUPAC Name: 1-hydroxy-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-2-carbonitrile Traditional Name: 1-hydroxy-5,9-ditosyl-1,5,9-triazacyclododecane-2-carbonitrile Formula: C24H32N4O5S2 MolecularWeight: 520.66468

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCC(N(CCC2)O)C#N)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCC(N(CCC2)O)C#N)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C24H32N4O5S2/c1-20-5-9-23(10-6-20)34(30,31)26-14-3-15-27(18-13-22(19-25)28(29)17-4-16-26)35(32,33)24-11-7-21(2)8-12-24/h5-12,22,29H,3-4,13-18H2,1-2H3