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N59

Summary
Name:4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
Formula:C23 H21 Cl F N3 O4 S
Formal charge:0
Formula weight:489.947 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H21ClFN3O4S/c24-17-3-1-5-19(14-17)27-9-11-28(12-10-27)22-8-7-16(23(29)30)13-21(22)26-33(31,32)20-6-2-4-18(25)15-20/h1-8,13-15,26H,9-12H2,(H,29,30)
InChIKeyInChI1.06FMGVTNRFSIQSCI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(N2CCN(CC2)c3cccc(Cl)c3)c(N[S](=O)(=O)c4cccc(F)c4)c1
SMILESCACTVS3.385OC(=O)c1ccc(N2CCN(CC2)c3cccc(Cl)c3)c(N[S](=O)(=O)c4cccc(F)c4)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)N2CCN(CC2)c3ccc(cc3NS(=O)(=O)c4cccc(c4)F)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)Cl)N2CCN(CC2)c3ccc(cc3NS(=O)(=O)c4cccc(c4)F)C(=O)O

222415

PDB entries from 2024-07-10

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