3-[3-cyano-5-methyl-4-[(4-phenoxyphenyl)amino]pyrrolo[1,2-b]pyridazin-6-yl]oxypropane-1-sulfonic acid

Systemtic Name: 3-[3-cyano-5-methyl-4-[(4-phenoxyphenyl)amino]pyrrolo[1,2-b]pyridazin-6-yl]oxypropane-1-sulfonic acid Openeye Name: 3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]oxypropane-1-sulfonic acid CAS Name: 3-[[3-cyano-5-methyl-4-(4-phenoxyanilino)-6-pyrrolo[1,2-b]pyridazinyl]oxy]-1-propanesulfonic acid IUPAC Name: 3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]oxypropane-1-sulfonic acid Traditional Name: 3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]oxypropane-1-sulfonic acid Formula: C24H22N4O5S MolecularWeight: 478.52028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C=NN2C=C1OCCCS(=O)(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4

Isomeric SMILES

CC1=C2C(=C(C=NN2C=C1OCCCS(=O)(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4

InChI

InChI=1S/C24H22N4O5S/c1-17-22(32-12-5-13-34(29,30)31)16-28-24(17)23(18(14-25)15-26-28)27-19-8-10-21(11-9-19)33-20-6-3-2-4-7-20/h2-4,6-11,15-16,27H,5,12-13H2,1H3,(H,29,30,31)