1,4,8-tris[(2-methylphenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane

Systemtic Name: 1,4,8-tris[(2-methylphenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane Openeye Name: 1,4,8-tris(o-tolylsulfonyl)-1,4,8,11-tetrazacyclotetradecane CAS Name: 1,4,8-tris[(2-methylphenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane IUPAC Name: 1,4,8-tris[(2-methylphenyl)sulfonyl]-1,4,8,11-tetrazacyclotetradecane Traditional Name: 1,4,8-tris(o-tolylsulfonyl)-1,4,8,11-tetrazacyclotetradecane Formula: C31H42N4O6S3 MolecularWeight: 662.88338

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)N2CCCNCCN(CCCN(CC2)S(=O)(=O)C3=CC=CC=C3C)S(=O)(=O)C4=CC=CC=C4C

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)N2CCCNCCN(CCCN(CC2)S(=O)(=O)C3=CC=CC=C3C)S(=O)(=O)C4=CC=CC=C4C

InChI

InChI=1S/C31H42N4O6S3/c1-26-12-4-7-15-29(26)42(36,37)33-21-11-22-35(44(40,41)31-17-9-6-14-28(31)3)25-24-34(20-10-18-32-19-23-33)43(38,39)30-16-8-5-13-27(30)2/h4-9,12-17,32H,10-11,18-25H2,1-3H3