6-[(4-bromophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

Systemtic Name: 6-[(4-bromophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid Openeye Name: 6-[(4-bromophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid CAS Name: 6-[(4-bromophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)-1-piperazinyl]-4-quinolinecarboxylic acid IUPAC Name: 6-[(4-bromophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid Traditional Name: 6-(brosylamino)-2-[4-(2-cyanoethyl)piperazino]cinchoninic acid Formula: C23H22BrN5O4S MolecularWeight: 544.42088

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)C2=NC3=C(C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Br)C(=C2)C(=O)O

Isomeric SMILES

C1CN(CCN1CCC#N)C2=NC3=C(C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Br)C(=C2)C(=O)O

InChI

InChI=1S/C23H22BrN5O4S/c24-16-2-5-18(6-3-16)34(32,33)27-17-4-7-21-19(14-17)20(23(30)31)15-22(26-21)29-12-10-28(11-13-29)9-1-8-25/h2-7,14-15,27H,1,9-13H2,(H,30,31)