(2S)-N-(3-methylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(3-methylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(m-tolyl)propanamide CAS Name: (2S)-N-(3-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(m-tolyl)propionamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(C)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

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