(2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-methoxy-5-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methyl-phenyl)propanamide CAS Name: (2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-methyl-phenyl)propionamide Formula: C22H30N3O4S+ MolecularWeight: 432.5563

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O4S/c1-17-9-10-21(29-3)20(15-17)23-22(26)18(2)24-11-13-25(14-12-24)30(27,28)16-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16H2,1-3H3,(H,23,26)/p+1/t18-/m0/s1