3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide | C23H18Br2N2O7S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8JAO
FormulaC23H18Br2N2O7S2
IUPAC InChI Key
VSYGXLAJQDAWCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
IUPAC Name
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
Common Name3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
Canonical SMILES (Daylight)
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID23347
ChemSpider ID395392
Visibility Public
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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time0:05:10 (hh:mm:ss)

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