N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-2-[4-(2-methylphenyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4-(o-tolyl)piperazin-1-ium-1-yl]acetamide Formula: C26H37N4O3S+ MolecularWeight: 485.66198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3C)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C26H36N4O3S/c1-21-9-5-6-10-24(21)29-17-15-28(16-18-29)20-26(31)27-23-12-11-22(2)25(19-23)34(32,33)30-13-7-3-4-8-14-30/h5-6,9-12,19H,3-4,7-8,13-18,20H2,1-2H3,(H,27,31)/p+1