2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)ethanamide

Systemtic Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)ethanamide Openeye Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-thienyl)ethyl]acetamide CAS Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-N-(2-thiophen-2-ylethyl)acetamide IUPAC Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide Traditional Name: 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-thienyl)ethyl]acetamide Formula: C21H28N3O5S2+ MolecularWeight: 466.59412

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC(=O)NCCC4=CC=CS4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC(=O)NCCC4=CC=CS4)OC1

InChI

InChI=1S/C21H27N3O5S2/c25-21(22-7-6-17-3-1-14-30-17)16-23-8-10-24(11-9-23)31(26,27)18-4-5-19-20(15-18)29-13-2-12-28-19/h1,3-5,14-15H,2,6-13,16H2,(H,22,25)/p+1