1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-oxidanylidene-piperazine-2-carboxylic acid

Systemtic Name: 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-oxidanylidene-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-oxo-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-oxo-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-oxopiperazine-2-carboxylic acid Traditional Name: 1-[4-(4-bromophenyl)phenyl]sulfonyl-4-butyl-5-keto-piperazine-2-carboxylic acid Formula: C21H23BrN2O5S MolecularWeight: 495.38672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CC(N(CC1=O)S(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Br)C(=O)O

Isomeric SMILES

CCCCN1CC(N(CC1=O)S(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C21H23BrN2O5S/c1-2-3-12-23-13-19(21(26)27)24(14-20(23)25)30(28,29)18-10-6-16(7-11-18)15-4-8-17(22)9-5-15/h4-11,19H,2-3,12-14H2,1H3,(H,26,27)