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

Systemtic Name: 1-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)ethanone CAS Name: 1-(1-cyclopropyl-2,5-dimethyl-3-pyrrolyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1-cyclopropyl-2,5-dimethyl-pyrrol-3-yl)ethanone Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2CC2)C)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1C2CC2)C)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H29N3O3S/c1-17-14-21(18(2)25(17)20-8-9-20)22(26)15-23-10-12-24(13-11-23)29(27,28)16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,15-16H2,1-2H3/p+1