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

Systemtic Name: 4-[(5-fluoranyl-2-methyl-phenyl)methoxy]-3,4-dimethyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methyl-phenyl)methoxy]-3,4-dimethyl-piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3,4-dimethyl-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(5-fluoro-2-methylphenyl)methoxy]-3,4-dimethylpiperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(5-fluoro-2-methyl-benzyl)oxy-3,4-dimethyl-piperazin-4-ium-2-carboxylic acid Formula: C21H26FN2O5S+ MolecularWeight: 437.504943

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C21H25FN2O5S/c1-15-9-10-18(22)13-17(15)14-29-24(3)12-11-23(20(16(24)2)21(25)26)30(27,28)19-7-5-4-6-8-19/h4-10,13,16,20H,11-12,14H2,1-3H3/p+1