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

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

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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)O)C(=O)C4=CN=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C27H25N3O6S/c1-2-3-6-16-36-22-11-13-23(14-12-22)37(34,35)30-18-21-8-4-5-10-24(21)29(19-25(30)27(32)33)26(31)20-9-7-15-28-17-20/h4-5,7-15,17,25H,2,16,18-19H2,1H3,(H,32,33)