[6-[(4-cyanophenyl)-(4-methylphenyl)sulfonyl-amino]-2,2-dimethyl-hex-4-yn-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[(4-cyanophenyl)-(4-methylphenyl)sulfonyl-amino]-2,2-dimethyl-hex-4-yn-3-yl] 4-methylbenzenesulfonate Openeye Name: [1-tert-butyl-4-[4-cyano-N-(p-tolylsulfonyl)anilino]but-2-ynyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-(4-cyano-N-(4-methylphenyl)sulfonylanilino)-2,2-dimethylhex-4-yn-3-yl] ester IUPAC Name: [6-(4-cyano-N-(4-methylphenyl)sulfonylanilino)-2,2-dimethylhex-4-yn-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-tert-butyl-4-(4-cyano-N-tosyl-anilino)but-2-ynyl] ester Formula: C29H30N2O5S2 MolecularWeight: 550.6889

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC#CC(C(C)(C)C)OS(=O)(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC#CC(C(C)(C)C)OS(=O)(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C29H30N2O5S2/c1-22-8-16-26(17-9-22)37(32,33)31(25-14-12-24(21-30)13-15-25)20-6-7-28(29(3,4)5)36-38(34,35)27-18-10-23(2)11-19-27/h8-19,28H,20H2,1-5H3