1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-methylsulfonyl-piperazine; ethanedioic acid

Systemtic Name: 1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-methylsulfonyl-piperazine; ethanedioic acid Openeye Name: 1-[(5-bromo-2-methoxy-phenyl)methyl]-4-methylsulfonyl-piperazine; oxalic acid CAS Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfonylpiperazine; oxalic acid IUPAC Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfonylpiperazine; oxalic acid Traditional Name: 1-(5-bromo-2-methoxy-benzyl)-4-mesyl-piperazine; oxalic acid Formula: C15H21BrN2O7S MolecularWeight: 453.30544

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)S(=O)(=O)C.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)S(=O)(=O)C.C(=O)(C(=O)O)O

InChI

InChI=1S/C13H19BrN2O3S.C2H2O4/c1-19-13-4-3-12(14)9-11(13)10-15-5-7-16(8-6-15)20(2,17)18;3-1(4)2(5)6/h3-4,9H,5-8,10H2,1-2H3;(H,3,4)(H,5,6)