1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-methylphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(4-tosylpiperazin-1-ium-1-yl)ethanone Formula: C23H30N3O3S2+ MolecularWeight: 460.6326

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C23H29N3O3S2/c1-18-7-9-20(10-8-18)31(28,29)25-15-13-24(14-16-25)17-23(27)26-12-11-19(2)30-22-6-4-3-5-21(22)26/h3-10,19H,11-17H2,1-2H3/p+1/t19-/m0/s1