1-methoxy-6-[methylsulfonyl-(2-nitrophenyl)amino]-7-(phenylsulfonyl)-5,6-dihydro-2H-azepine-7-carboxylic acid

Systemtic Name: 1-methoxy-6-[methylsulfonyl-(2-nitrophenyl)amino]-7-(phenylsulfonyl)-5,6-dihydro-2H-azepine-7-carboxylic acid Openeye Name: 7-(benzenesulfonyl)-1-methoxy-6-(N-methylsulfonyl-2-nitro-anilino)-5,6-dihydro-2H-azepine-7-carboxylic acid CAS Name: 7-(benzenesulfonyl)-1-methoxy-6-(N-methylsulfonyl-2-nitroanilino)-5,6-dihydro-2H-azepine-7-carboxylic acid IUPAC Name: 7-(benzenesulfonyl)-1-methoxy-6-(N-methylsulfonyl-2-nitroanilino)-5,6-dihydro-2H-azepine-7-carboxylic acid Traditional Name: 7-besyl-6-(N-mesyl-2-nitro-anilino)-1-methoxy-5,6-dihydro-2H-azepine-7-carboxylic acid Formula: C21H23N3O9S2 MolecularWeight: 525.55202

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Descriptors Computed from Structure

Canonical SMILES:

CON1CC=CCC(C1(C(=O)O)S(=O)(=O)C2=CC=CC=C2)N(C3=CC=CC=C3[N+](=O)[O-])S(=O)(=O)C

Isomeric SMILES

CON1CC=CCC(C1(C(=O)O)S(=O)(=O)C2=CC=CC=C2)N(C3=CC=CC=C3[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C21H23N3O9S2/c1-33-22-15-9-8-14-19(21(22,20(25)26)35(31,32)16-10-4-3-5-11-16)23(34(2,29)30)17-12-6-7-13-18(17)24(27)28/h3-13,19H,14-15H2,1-2H3,(H,25,26)