1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecan-3-one

Systemtic Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecan-3-one Openeye Name: 9-isobutyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecan-3-one CAS Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecan-3-one IUPAC Name: 1,5-bis-(4-methylphenyl)sulfonyl-9-(2-methylpropyl)-1,5,9-triazacyclododecan-3-one Traditional Name: 9-isobutyl-1,5-ditosyl-1,5,9-triazacyclododecan-3-one Formula: C27H39N3O5S2 MolecularWeight: 549.74566

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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)CC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C27H39N3O5S2/c1-22(2)19-28-15-5-17-29(36(32,33)26-11-7-23(3)8-12-26)20-25(31)21-30(18-6-16-28)37(34,35)27-13-9-24(4)10-14-27/h7-14,22H,5-6,15-21H2,1-4H3