1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecan-3-one

Systemtic Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecan-3-one Openeye Name: 9-benzyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecan-3-one CAS Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecan-3-one IUPAC Name: 9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecan-3-one Traditional Name: 9-benzyl-1,5-ditosyl-1,5,9-triazacyclododecan-3-one Formula: C30H37N3O5S2 MolecularWeight: 583.76188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=O)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=O)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C30H37N3O5S2/c1-25-10-14-29(15-11-25)39(35,36)32-20-6-18-31(22-27-8-4-3-5-9-27)19-7-21-33(24-28(34)23-32)40(37,38)30-16-12-26(2)13-17-30/h3-5,8-17H,6-7,18-24H2,1-2H3