4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-chlorophenyl)carbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-chlorophenyl)carbonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(2-chlorophenyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-chlorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-chlorobenzoyl)-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=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CC=C4Cl

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3N(CC2C(=O)O)C(=O)C4=CC=CC=C4Cl

InChI

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