N-(2-methoxy-5-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2-methoxy-5-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methyl-phenyl)acetamide CAS Name: N-(2-methoxy-5-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methyl-phenyl)acetamide Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S/c1-17-8-9-20(28-2)19(14-17)22-21(25)15-23-10-12-24(13-11-23)29(26,27)16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)/p+1