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

Systemtic Name: methyl 4-(4-pent-2-ynoxyphenyl)sulfonyl-1-pyridin-3-ylcarbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 4-(4-pent-2-ynoxyphenyl)sulfonyl-1-(pyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 1-[oxo(3-pyridinyl)methyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 4-(4-pent-2-ynoxyphenyl)sulfonyl-1-(pyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 1-nicotinoyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C28H27N3O6S MolecularWeight: 533.59548

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H27N3O6S/c1-3-4-7-17-37-23-12-14-24(15-13-23)38(34,35)31-19-22-9-5-6-11-25(22)30(20-26(31)28(33)36-2)27(32)21-10-8-16-29-18-21/h5-6,8-16,18,26H,3,17,19-20H2,1-2H3