[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-(4-methylsulfonylphenyl)methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(4-mesylphenyl)methanone Formula: C20H22N3O3S2+ MolecularWeight: 416.53698

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H21N3O3S2/c1-28(25,26)16-8-6-15(7-9-16)20(24)23-12-10-22(11-13-23)14-19-21-17-4-2-3-5-18(17)27-19/h2-9H,10-14H2,1H3/p+1