(E)-2-(4-methoxyphenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile

Systemtic Name: (E)-2-(4-methoxyphenyl)sulfonyl-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]prop-2-enenitrile Openeye Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methoxyphenyl)sulfonyl-prop-2-enenitrile CAS Name: (E)-2-(4-methoxyphenyl)sulfonyl-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-propenenitrile IUPAC Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile Traditional Name: (E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methoxyphenyl)sulfonyl-acrylonitrile Formula: C21H24N3O3S+ MolecularWeight: 398.49856

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)C(=CN2CC[NH+](CC2)CC3=CC=CC=C3)C#N

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)/C(=C/N2CC[NH+](CC2)CC3=CC=CC=C3)/C#N

InChI

InChI=1S/C21H23N3O3S/c1-27-19-7-9-20(10-8-19)28(25,26)21(15-22)17-24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,17H,11-14,16H2,1H3/p+1/b21-17+