1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonyl-propan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonyl-propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonyl-propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(4-bromophenyl)sulfonyl-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)sulfonylpropan-1-one Traditional Name: 3-brosyl-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H24BrN2O5S+ MolecularWeight: 496.39466

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCS(=O)(=O)C4=CC=C(C=C4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCS(=O)(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C21H23BrN2O5S/c22-17-2-4-18(5-3-17)30(26,27)12-7-21(25)24-10-8-23(9-11-24)14-16-1-6-19-20(13-16)29-15-28-19/h1-6,13H,7-12,14-15H2/p+1