1,8,12-tris-(4-methylphenyl)sulfonyl-4-(phenylmethyl)-1,4,8,12-tetrazacyclopentadecane

Systemtic Name: 1,8,12-tris-(4-methylphenyl)sulfonyl-4-(phenylmethyl)-1,4,8,12-tetrazacyclopentadecane Openeye Name: 1-benzyl-4,8,12-tris(p-tolylsulfonyl)-1,4,8,12-tetrazacyclopentadecane CAS Name: 1,8,12-tris-(4-methylphenyl)sulfonyl-4-(phenylmethyl)-1,4,8,12-tetrazacyclopentadecane IUPAC Name: 1-benzyl-4,8,12-tris-(4-methylphenyl)sulfonyl-1,4,8,12-tetrazacyclopentadecane Traditional Name: 1-benzyl-4,8,12-tritosyl-1,4,8,12-tetrazacyclopentadecane Formula: C39H50N4O6S3 MolecularWeight: 767.0325

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CCC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=CC=C5

InChI

InChI=1S/C39H50N4O6S3/c1-33-12-18-37(19-13-33)50(44,45)41-25-7-24-40(32-36-10-5-4-6-11-36)30-31-43(52(48,49)39-22-16-35(3)17-23-39)29-9-28-42(27-8-26-41)51(46,47)38-20-14-34(2)15-21-38/h4-6,10-23H,7-9,24-32H2,1-3H3