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

Systemtic Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-propylphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C25H34N3O3S2+ MolecularWeight: 488.68576

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCC(SC4=CC=CC=C43)C

Isomeric SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CC[C@@H](SC4=CC=CC=C43)C

InChI

InChI=1S/C25H33N3O3S2/c1-3-6-21-9-11-22(12-10-21)33(30,31)27-17-15-26(16-18-27)19-25(29)28-14-13-20(2)32-24-8-5-4-7-23(24)28/h4-5,7-12,20H,3,6,13-19H2,1-2H3/p+1/t20-/m0/s1