1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)ethanone Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O4S/c1-15-20(17(3)25)16(2)22-21(15)19(26)13-23-9-11-24(12-10-23)29(27,28)14-18-7-5-4-6-8-18/h4-8,22H,9-14H2,1-3H3/p+1