1-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)ethanone CAS Name: 2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-1-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)ethanone IUPAC Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone Traditional Name: 2-(4-besylpiperazin-1-ium-1-yl)-1-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)ethanone Formula: C21H30N3O3S+ MolecularWeight: 404.5462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H29N3O3S/c1-16(2)24-17(3)14-20(18(24)4)21(25)15-22-10-12-23(13-11-22)28(26,27)19-8-6-5-7-9-19/h5-9,14,16H,10-13,15H2,1-4H3/p+1