1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanone Openeye Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone CAS Name: 2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone IUPAC Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone Traditional Name: 2-(4-besylpiperazin-1-ium-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone Formula: C22H28N3O3S2+ MolecularWeight: 446.60602

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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=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3S2/c1-18-11-12-25(20-9-5-6-10-21(20)29-18)22(26)17-23-13-15-24(16-14-23)30(27,28)19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3/p+1/t18-/m1/s1