4-[(4-bromophenyl)methyl]-1-(4-but-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 4-[(4-bromophenyl)methyl]-1-(4-but-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid Openeye Name: 4-[(4-bromophenyl)methyl]-1-(4-but-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid CAS Name: 4-[(4-bromophenyl)methyl]-1-(4-but-2-ynoxyphenyl)sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 4-[(4-bromophenyl)methyl]-1-(4-but-2-ynoxyphenyl)sulfonylpiperazine-2-carboxylic acid Traditional Name: 4-(4-bromobenzyl)-1-(4-but-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid Formula: C22H23BrN2O5S MolecularWeight: 507.39742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)O)CC3=CC=C(C=C3)Br

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)O)CC3=CC=C(C=C3)Br

InChI

InChI=1S/C22H23BrN2O5S/c1-2-3-14-30-19-8-10-20(11-9-19)31(28,29)25-13-12-24(16-21(25)22(26)27)15-17-4-6-18(23)7-5-17/h4-11,21H,12-16H2,1H3,(H,26,27)