2-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(3-phenylisoxazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(3-phenyl-5-isoxazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(3-phenylisoxazol-5-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=NO2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=NO2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C21H20N4O3S/c22-15-18-8-4-5-9-21(18)29(26,27)25-12-10-24(11-13-25)16-19-14-20(23-28-19)17-6-2-1-3-7-17/h1-9,14H,10-13,16H2/p+1