4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-3-methyl-4-(methylcarbamoyl)-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid

Systemtic Name: 4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-3-methyl-4-(methylcarbamoyl)-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methyl-phenyl)methoxy]-3-methyl-4-(methylcarbamoyl)piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3-methyl-4-(methylcarbamoyl)-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3-methyl-4-(methylcarbamoyl)piperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(5-fluoro-2-methyl-benzyl)oxy-3-methyl-4-(methylcarbamoyl)piperazin-4-ium-2-carboxylic acid Formula: C22H27FN3O6S+ MolecularWeight: 480.529683

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CC[N+]1(C(=O)NC)OCC2=C(C=CC(=C2)F)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CC[N+]1(C(=O)NC)OCC2=C(C=CC(=C2)F)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H26FN3O6S/c1-15-9-10-18(23)13-17(15)14-32-26(22(29)24-3)12-11-25(20(16(26)2)21(27)28)33(30,31)19-7-5-4-6-8-19/h4-10,13,16,20H,11-12,14H2,1-3H3,(H-,24,27,28,29)/p+1