2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

Systemtic Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone Openeye Name: 2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]-1-[4-(2-thienylmethyl)piperazin-1-yl]ethanone CAS Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-[4-(thiophen-2-ylmethyl)-1-piperazinyl]ethanone IUPAC Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone Traditional Name: 1-[4-(2-thenyl)piperazino]-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)ethanone Formula: C23H33N4O3S2+ MolecularWeight: 477.66312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N3CCN(CC3)CC4=CC=CS4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N3CCN(CC3)CC4=CC=CS4

InChI

InChI=1S/C23H32N4O3S2/c1-20-5-7-22(8-6-20)32(29,30)27-10-3-9-24(13-16-27)19-23(28)26-14-11-25(12-15-26)18-21-4-2-17-31-21/h2,4-8,17H,3,9-16,18-19H2,1H3/p+1