4-[[3-cyano-4,5-dimethyl-6-[(4-sulfophenyl)amino]pyridin-2-yl]amino]benzenesulfonic acid

Systemtic Name: 4-[[3-cyano-4,5-dimethyl-6-[(4-sulfophenyl)amino]pyridin-2-yl]amino]benzenesulfonic acid Openeye Name: 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridyl]amino]benzenesulfonic acid CAS Name: 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid IUPAC Name: 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)pyridin-2-yl]amino]benzenesulfonic acid Traditional Name: 4-[[3-cyano-4,5-dimethyl-6-(4-sulfoanilino)-2-pyridyl]amino]besylic acid Formula: C20H18N4O6S2 MolecularWeight: 474.51012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=C1C)NC2=CC=C(C=C2)S(=O)(=O)O)NC3=CC=C(C=C3)S(=O)(=O)O)C#N

Isomeric SMILES

CC1=C(C(=NC(=C1C)NC2=CC=C(C=C2)S(=O)(=O)O)NC3=CC=C(C=C3)S(=O)(=O)O)C#N

InChI

InChI=1S/C20H18N4O6S2/c1-12-13(2)19(22-14-3-7-16(8-4-14)31(25,26)27)24-20(18(12)11-21)23-15-5-9-17(10-6-15)32(28,29)30/h3-10H,1-2H3,(H2,22,23,24)(H,25,26,27)(H,28,29,30)