1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2,1,3-benzothiadiazol-4-ylsulfonyl)propan-1-one Traditional Name: 3-piazthiol-4-ylsulfonyl-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C21H23N4O5S2+ MolecularWeight: 475.56112

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCS(=O)(=O)C4=CC=CC5=NSN=C54

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCS(=O)(=O)C4=CC=CC5=NSN=C54

InChI

InChI=1S/C21H22N4O5S2/c26-20(6-11-32(27,28)19-3-1-2-16-21(19)23-31-22-16)25-9-7-24(8-10-25)13-15-4-5-17-18(12-15)30-14-29-17/h1-5,12H,6-11,13-14H2/p+1