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

Systemtic Name: (2S)-N-(2-methylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(o-tolyl)propanamide CAS Name: (2S)-N-(2-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(o-tolyl)propionamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1NC(=O)[C@H](C)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O3S/c1-17-8-6-7-11-20(17)22-21(25)18(2)23-12-14-24(15-13-23)28(26,27)16-19-9-4-3-5-10-19/h3-11,18H,12-16H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1