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

Systemtic Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(p-tolylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-tosyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C28H28N2O7S2 MolecularWeight: 568.66112

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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)OC)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)OC)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C28H28N2O7S2/c1-4-5-18-37-23-12-16-25(17-13-23)38(32,33)29-19-22-8-6-7-9-26(22)30(20-27(29)28(31)36-3)39(34,35)24-14-10-21(2)11-15-24/h6-17,27H,18-20H2,1-3H3