2-[4-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C22H27N4O4S+ MolecularWeight: 443.53918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)[C@H](C)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C22H26N4O4S/c1-14-20(17(4)27)15(2)24-21(14)22(28)16(3)25-9-11-26(12-10-25)31(29,30)19-8-6-5-7-18(19)13-23/h5-8,16,24H,9-12H2,1-4H3/p+1/t16-/m0/s1