2-[4-[4-(3-bromophenyl)piperazin-1-yl]sulfonyl-2-methyl-phenoxy]-2-methyl-propanoic acid

Systemtic Name: 2-[4-[4-(3-bromophenyl)piperazin-1-yl]sulfonyl-2-methyl-phenoxy]-2-methyl-propanoic acid Openeye Name: 2-[4-[4-(3-bromophenyl)piperazin-1-yl]sulfonyl-2-methyl-phenoxy]-2-methyl-propanoic acid CAS Name: 2-[4-[[4-(3-bromophenyl)-1-piperazinyl]sulfonyl]-2-methylphenoxy]-2-methylpropanoic acid IUPAC Name: 2-[4-[4-(3-bromophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]-2-methylpropanoic acid Traditional Name: 2-[4-[4-(3-bromophenyl)piperazino]sulfonyl-2-methyl-phenoxy]-2-methyl-propionic acid Formula: C21H25BrN2O5S MolecularWeight: 497.4026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=CC=C3)Br)OC(C)(C)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=CC=C3)Br)OC(C)(C)C(=O)O

InChI

InChI=1S/C21H25BrN2O5S/c1-15-13-18(7-8-19(15)29-21(2,3)20(25)26)30(27,28)24-11-9-23(10-12-24)17-6-4-5-16(22)14-17/h4-8,13-14H,9-12H2,1-3H3,(H,25,26)