1-[(E)-but-2-enoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

Systemtic Name: 1-[(E)-but-2-enoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Openeye Name: 1-[(E)-but-2-enoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid CAS Name: 4-(4-methoxyphenyl)sulfonyl-1-[(E)-1-oxobut-2-enyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid IUPAC Name: 1-[(E)-but-2-enoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Traditional Name: 1-[(E)-but-2-enoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CC=CC(=O)N1CC(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)O

Isomeric SMILES

C/C=C/C(=O)N1CC(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)O

InChI

InChI=1S/C21H22N2O6S/c1-3-6-20(24)22-14-19(21(25)26)23(13-15-7-4-5-8-18(15)22)30(27,28)17-11-9-16(29-2)10-12-17/h3-12,19H,13-14H2,1-2H3,(H,25,26)/b6-3+