2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamide

Systemtic Name: 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamide Openeye Name: 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide CAS Name: 2-[4-(2-cyanophenyl)sulfonyl-1-piperazin-1-iumyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide IUPAC Name: 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide Traditional Name: 2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide Formula: C22H25N4O5S+ MolecularWeight: 457.5227

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4C#N)OC1

InChI

InChI=1S/C22H24N4O5S/c23-15-17-4-1-2-5-21(17)32(28,29)26-10-8-25(9-11-26)16-22(27)24-18-6-7-19-20(14-18)31-13-3-12-30-19/h1-2,4-7,14H,3,8-13,16H2,(H,24,27)/p+1