C18H19FN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XX6W
FormulaC18H19FN2O5S
IUPAC InChI Key
GULPQNPHOLZKER-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19FN2O5S/c19-16-3-1-2-4-17(16)20-18(22)13-26-14-5-7-15(8-6-14)27(23,24)21-9-11-25-12-10-21/h1-8H,9-13H2,(H,20,22)
IUPAC Name
N-(2-fluorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1F)COc1ccc(cc1)S(=O)(=O)N1CCOCC1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937136
ChEMBL ID 1551205
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:18:43 (hh:mm:ss)

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