4-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-[2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C23H27N4O3S2+ MolecularWeight: 471.61548

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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#N

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#N

InChI

InChI=1S/C23H26N4O3S2/c1-18-10-11-27(21-4-2-3-5-22(21)31-18)23(28)17-25-12-14-26(15-13-25)32(29,30)20-8-6-19(16-24)7-9-20/h2-9,18H,10-15,17H2,1H3/p+1/t18-/m0/s1