1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(phenylsulfonyl)propan-1-one

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(phenylsulfonyl)propan-1-one Openeye Name: 3-(benzenesulfonyl)-1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]propan-1-one CAS Name: 3-(benzenesulfonyl)-1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-1-propanone IUPAC Name: 3-(benzenesulfonyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one Traditional Name: 3-besyl-1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]propan-1-one Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H26N2O3S/c1-18-7-5-6-8-19(18)17-22-12-14-23(15-13-22)21(24)11-16-27(25,26)20-9-3-2-4-10-20/h2-10H,11-17H2,1H3/p+1