C20H17ClFN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CFZU
FormulaC20H17ClFN3O4S
IUPAC InChI Key
ZCCMVUNZUGZJAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClFN3O4S/c1-2-29-17-10-6-5-9-16(17)24-19(26)18-14(21)11-23-20(25-18)30(27,28)12-13-7-3-4-8-15(13)22/h3-11H,2,12H2,1H3,(H,24,26)
IUPAC Name
5-chloro-N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NC(=O)C1=[N]=[C](=[N]=[CH]=C1Cl)S(=O)(=O)Cc1ccccc1F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028347
ChEMBL ID 3392615
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:08:46 (hh:mm:ss)

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