[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone

Systemtic Name: [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone Openeye Name: [4-(methylsulfonylmethyl)phenyl]-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-[4-(methylsulfonylmethyl)phenyl]methanone IUPAC Name: [4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone Traditional Name: [4-(mesylmethyl)phenyl]-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]methanone Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O3S/c1-17-5-3-4-6-20(17)15-22-11-13-23(14-12-22)21(24)19-9-7-18(8-10-19)16-27(2,25)26/h3-10H,11-16H2,1-2H3/p+1