(2S)-N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)propanamide CAS Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)propionamide Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3S/c1-17-8-7-9-18(2)21(17)23-22(26)19(3)24-12-14-25(15-13-24)29(27,28)16-20-10-5-4-6-11-20/h4-11,19H,12-16H2,1-3H3,(H,23,26)/p+1/t19-/m0/s1