1-(3-bromanyl-5-methyl-phenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylidene-9-(phenylmethyl)-1,5,9-triazacyclododecane

Systemtic Name: 1-(3-bromanyl-5-methyl-phenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylidene-9-(phenylmethyl)-1,5,9-triazacyclododecane Openeye Name: 9-benzyl-1-(3-bromo-5-methyl-phenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylene-1,5,9-triazacyclododecane CAS Name: 1-(3-bromo-5-methylphenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylene-9-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 9-benzyl-1-(3-bromo-5-methylphenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododecane Traditional Name: 9-benzyl-1-(3-bromo-5-methyl-phenyl)sulfonyl-5-(4-methoxyphenyl)sulfonyl-3-methylene-1,5,9-triazacyclododecane Formula: C31H38BrN3O5S2 MolecularWeight: 676.68452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H38BrN3O5S2/c1-25-19-28(32)21-31(20-25)42(38,39)35-18-8-16-33(24-27-9-5-4-6-10-27)15-7-17-34(22-26(2)23-35)41(36,37)30-13-11-29(40-3)12-14-30/h4-6,9-14,19-21H,2,7-8,15-18,22-24H2,1,3H3