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

Systemtic Name: 1-[(5-bromanyl-2-methoxy-phenyl)methyl]-4-(phenylmethyl)sulfonyl-piperazine; ethanedioic acid Openeye Name: 1-benzylsulfonyl-4-[(5-bromo-2-methoxy-phenyl)methyl]piperazine; oxalic acid CAS Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(phenylmethyl)sulfonylpiperazine; oxalic acid IUPAC Name: 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine; oxalic acid Traditional Name: 1-benzylsulfonyl-4-(5-bromo-2-methoxy-benzyl)piperazine; oxalic acid Formula: C21H25BrN2O7S MolecularWeight: 529.4014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)Br)CN2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H23BrN2O3S.C2H2O4/c1-25-19-8-7-18(20)13-17(19)14-21-9-11-22(12-10-21)26(23,24)15-16-5-3-2-4-6-16;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)