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

Systemtic Name: methyl 4-(4-pent-2-ynoxyphenyl)sulfonyl-1-(phenylcarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Openeye Name: methyl 1-benzoyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate CAS Name: 1-benzoyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester IUPAC Name: methyl 1-benzoyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate Traditional Name: 1-benzoyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid methyl ester Formula: C29H28N2O6S MolecularWeight: 532.60742

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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=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C29H28N2O6S/c1-3-4-10-19-37-24-15-17-25(18-16-24)38(34,35)31-20-23-13-8-9-14-26(23)30(21-27(31)29(33)36-2)28(32)22-11-6-5-7-12-22/h5-9,11-18,27H,3,19-21H2,1-2H3