N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C22H28N3O5S+ MolecularWeight: 446.53982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C22H27N3O5S/c1-17-3-6-19(7-4-17)31(27,28)25-10-2-9-24(11-12-25)16-22(26)23-18-5-8-20-21(15-18)30-14-13-29-20/h3-8,15H,2,9-14,16H2,1H3,(H,23,26)/p+1