[6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoate

Systemtic Name: [6-phenoxathiin-2-yl-4-(phenylmethyl)pyridazin-3-yl] 2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoate Openeye Name: (4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) 3-phenyl-2-(p-tolylsulfonylamino)propanoate CAS Name: 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid [6-(2-phenoxathiinyl)-4-(phenylmethyl)-3-pyridazinyl] ester IUPAC Name: (4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate Traditional Name: 3-phenyl-2-(tosylamino)propionic acid (4-benzyl-6-phenoxathiin-2-yl-pyridazin-3-yl) ester Formula: C39H31N3O5S2 MolecularWeight: 685.81054

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)OC3=NN=C(C=C3CC4=CC=CC=C4)C5=CC6=C(C=C5)OC7=CC=CC=C7S6

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)OC3=NN=C(C=C3CC4=CC=CC=C4)C5=CC6=C(C=C5)OC7=CC=CC=C7S6

InChI

InChI=1S/C39H31N3O5S2/c1-26-16-19-31(20-17-26)49(44,45)42-33(23-28-12-6-3-7-13-28)39(43)47-38-30(22-27-10-4-2-5-11-27)24-32(40-41-38)29-18-21-35-37(25-29)48-36-15-9-8-14-34(36)46-35/h2-21,24-25,33,42H,22-23H2,1H3