(2-methyl-5-methylsulfonyl-phenyl)-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (2-methyl-5-methylsulfonyl-phenyl)-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone Openeye Name: (2-methyl-5-methylsulfonyl-phenyl)-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: (2-methyl-5-methylsulfonylphenyl)-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]methanone IUPAC Name: (2-methyl-5-methylsulfonylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone Traditional Name: (5-mesyl-2-methyl-phenyl)-[4-(3-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=C1)C[NH+]2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)C)C

InChI

InChI=1S/C21H26N2O3S/c1-16-5-4-6-18(13-16)15-22-9-11-23(12-10-22)21(24)20-14-19(27(3,25)26)8-7-17(20)2/h4-8,13-14H,9-12,15H2,1-3H3/p+1