N-(4-bromanyl-3-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(4-bromanyl-3-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(4-bromo-3-methyl-phenyl)acetamide CAS Name: N-(4-bromo-3-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(4-bromo-3-methylphenyl)acetamide Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(4-bromo-3-methyl-phenyl)acetamide Formula: C20H25BrN3O3S+ MolecularWeight: 467.3998

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)Br

Isomeric SMILES

CC1=C(C=CC(=C1)NC(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)Br

InChI

InChI=1S/C20H24BrN3O3S/c1-16-13-18(7-8-19(16)21)22-20(25)14-23-9-11-24(12-10-23)28(26,27)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+1