1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-(4-nitrophenyl)sulfonyl-piperazine; ethanedioic acid

Systemtic Name: 1-[(3-bromanyl-4-methoxy-phenyl)methyl]-4-(4-nitrophenyl)sulfonyl-piperazine; ethanedioic acid Openeye Name: 1-[(3-bromo-4-methoxy-phenyl)methyl]-4-(4-nitrophenyl)sulfonyl-piperazine; oxalic acid CAS Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine; oxalic acid IUPAC Name: 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine; oxalic acid Traditional Name: 1-(3-bromo-4-methoxy-benzyl)-4-nosyl-piperazine; oxalic acid Formula: C20H22BrN3O9S MolecularWeight: 560.37238

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H20BrN3O5S.C2H2O4/c1-27-18-7-2-14(12-17(18)19)13-20-8-10-21(11-9-20)28(25,26)16-5-3-15(4-6-16)22(23)24;3-1(4)2(5)6/h2-7,12H,8-11,13H2,1H3;(H,3,4)(H,5,6)