(2S)-N-(2-methylsulfanylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-methylsulfanylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methylsulfanylphenyl)propanamide CAS Name: (2S)-N-[2-(methylthio)phenyl]-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methylsulfanylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[2-(methylthio)phenyl]propionamide Formula: C21H28N3O3S2+ MolecularWeight: 434.59532

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O3S2/c1-17(21(25)22-19-10-6-7-11-20(19)28-2)23-12-14-24(15-13-23)29(26,27)16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,22,25)/p+1/t17-/m0/s1