N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[3-(1-azepanylsulfonyl)phenyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4-piperonylpiperazin-1-ium-1-yl)acetamide Formula: C26H35N4O5S+ MolecularWeight: 515.6449

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H34N4O5S/c31-26(27-22-6-5-7-23(17-22)36(32,33)30-10-3-1-2-4-11-30)19-29-14-12-28(13-15-29)18-21-8-9-24-25(16-21)35-20-34-24/h5-9,16-17H,1-4,10-15,18-20H2,(H,27,31)/p+1