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87M

Summary
Name:N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
Formula:C21 H20 N4 O4 S
Formal charge:0
Formula weight:424.473 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
OpenEye OEToolkits2.0.6~{N}-[3-(7-methyl-1-oxidanylidene-2,6-dihydropyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxy-phenyl]ethanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n3)C)=O)Oc4ccccc4
InChIInChI1.03InChI=1S/C21H20N4O4S/c1-3-30(27,28)25-14-9-10-18(29-15-7-5-4-6-8-15)16(11-14)20-17-12-22-24-21(26)19(17)13(2)23-20/h4-12,23,25H,3H2,1-2H3,(H,24,26)
InChIKeyInChI1.03YYFWVXHZOKCWDD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34
SMILESCACTVS3.385CC[S](=O)(=O)Nc1ccc(Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34
SMILES_CANONICALOpenEye OEToolkits2.0.6CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C(=O)NN=C3)Oc4ccccc4

249697

PDB entries from 2026-02-25

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