4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(p-tolylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-tosyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C27H26N2O7S2 MolecularWeight: 554.63454

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C27H26N2O7S2/c1-3-4-17-36-22-11-15-24(16-12-22)37(32,33)28-18-21-7-5-6-8-25(21)29(19-26(28)27(30)31)38(34,35)23-13-9-20(2)10-14-23/h5-16,26H,17-19H2,1-2H3,(H,30,31)