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

Systemtic Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-pyridin-4-ylcarbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[oxo(pyridin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-isonicotinoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C27H25N3O6S MolecularWeight: 519.5689

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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)C(=O)C4=CC=NC=C4

Isomeric SMILES

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

InChI

InChI=1S/C27H25N3O6S/c1-3-4-17-36-22-9-11-23(12-10-22)37(33,34)30-18-21-7-5-6-8-24(21)29(19-25(30)27(32)35-2)26(31)20-13-15-28-16-14-20/h5-16,25H,17-19H2,1-2H3