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

Systemtic Name: (2S)-N-(3-fluoranyl-4-methyl-phenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-fluoro-4-methyl-phenyl)propanamide CAS Name: (2S)-N-(3-fluoro-4-methylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-fluoro-4-methylphenyl)propanamide Traditional Name: (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-fluoro-4-methyl-phenyl)propionamide Formula: C21H27FN3O3S+ MolecularWeight: 420.520783

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26FN3O3S/c1-16-8-9-19(14-20(16)22)23-21(26)17(2)24-10-12-25(13-11-24)29(27,28)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)/p+1/t17-/m0/s1