4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloranyl-1-(phenylcarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloranyl-1-(phenylcarbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-8-chloro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C27H23ClN2O6S MolecularWeight: 538.99932

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=C(C=C3)Cl)N(CC2C(=O)O)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C=C(C=C3)Cl)N(CC2C(=O)O)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H23ClN2O6S/c1-2-3-15-36-22-11-13-23(14-12-22)37(34,35)30-17-20-9-10-21(28)16-24(20)29(18-25(30)27(32)33)26(31)19-7-5-4-6-8-19/h4-14,16,25H,15,17-18H2,1H3,(H,32,33)