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

Systemtic Name: (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-2-phenyl-ethanamide Openeye Name: (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-2-phenyl-acetamide CAS Name: (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]-2-phenylacetamide IUPAC Name: (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-2-phenylacetamide Traditional Name: (2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]-2-phenyl-acetamide Formula: C21H26N3O5S+ MolecularWeight: 432.51324

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C(C4=CC=CC=C4)C(=O)N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)[C@H](C4=CC=CC=C4)C(=O)N)OC1

InChI

InChI=1S/C21H25N3O5S/c22-21(25)20(16-5-2-1-3-6-16)23-9-11-24(12-10-23)30(26,27)17-7-8-18-19(15-17)29-14-4-13-28-18/h1-3,5-8,15,20H,4,9-14H2,(H2,22,25)/p+1/t20-/m1/s1