2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C19H19N4O2S2+ MolecularWeight: 399.50976

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C19H18N4O2S2/c20-13-15-5-1-4-8-18(15)27(24,25)23-11-9-22(10-12-23)14-19-21-16-6-2-3-7-17(16)26-19/h1-8H,9-12,14H2/p+1