3-[[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-yl-carbonimidoyl]piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-yl-carbonimidoyl]piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-yl-carbonimidoyl]piperazin-1-yl]methyl]-2-phenyl-quinoline-4-carboxylic acid CAS Name: 3-[[4-[(E)-methylsulfonylimino(1-pyrrolidinyl)methyl]-1-piperazinyl]methyl]-2-phenyl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid Traditional Name: 3-[[4-[(E)-N-mesyl-C-pyrrolidino-carbonimidoyl]piperazino]methyl]-2-phenyl-cinchoninic acid Formula: C27H31N5O4S MolecularWeight: 521.63114

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N=C(N1CCCC1)N2CCN(CC2)CC3=C(C4=CC=CC=C4N=C3C5=CC=CC=C5)C(=O)O

Isomeric SMILES

CS(=O)(=O)/N=C(\N1CCCC1)/N2CCN(CC2)CC3=C(C4=CC=CC=C4N=C3C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C27H31N5O4S/c1-37(35,36)29-27(31-13-7-8-14-31)32-17-15-30(16-18-32)19-22-24(26(33)34)21-11-5-6-12-23(21)28-25(22)20-9-3-2-4-10-20/h2-6,9-12H,7-8,13-19H2,1H3,(H,33,34)/b29-27+