C20H18F3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1J1W
FormulaC20H18F3N3O2S
IUPAC InChI Key
WQSWCRSYJDWIHP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18F3N3O2S/c1-13-17(20(21,22)23)25-19(15-8-10-16(11-9-15)29(2,27)28)26-18(13)24-12-14-6-4-3-5-7-14/h3-11,24H,12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[C](=[N]=[C](=[N]=C1C(F)(F)F)c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1986120
ChEMBL ID 272862
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 Time1:36:11 (hh:mm:ss)

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