3-methylidene-1-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane

Systemtic Name: 3-methylidene-1-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane Openeye Name: 9-benzyl-3-methylene-1-(p-tolylsulfonyl)-1,5,9-triazacyclododecane CAS Name: 3-methylene-1-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 9-benzyl-3-methylidene-1-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane Traditional Name: 9-benzyl-3-methylene-1-tosyl-1,5,9-triazacyclododecane Formula: C24H33N3O2S MolecularWeight: 427.60272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCNCC(=C)C2)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCNCC(=C)C2)CC3=CC=CC=C3

InChI

InChI=1S/C24H33N3O2S/c1-21-10-12-24(13-11-21)30(28,29)27-17-7-16-26(20-23-8-4-3-5-9-23)15-6-14-25-18-22(2)19-27/h3-5,8-13,25H,2,6-7,14-20H2,1H3