[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

Systemtic Name: [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone Openeye Name: (4-methylpiperazin-4-ium-1-yl)-[(3S)-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone CAS Name: [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methyl-1-piperazin-4-iumyl)methanone IUPAC Name: [(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone Traditional Name: (4-methylpiperazin-4-ium-1-yl)-[(3S)-2-tosyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)N4CC[NH+](CC4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N4CC[NH+](CC4)C

InChI

InChI=1S/C22H27N3O3S/c1-17-7-9-20(10-8-17)29(27,28)25-16-19-6-4-3-5-18(19)15-21(25)22(26)24-13-11-23(2)12-14-24/h3-10,21H,11-16H2,1-2H3/p+1/t21-/m0/s1