C18H18F2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RTP2
FormulaC18H18F2N2O3S
IUPAC InChI Key
JLZDKNJXWPLGFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18F2N2O3S/c1-22(2)16(23)11-25-17(24)14-5-3-4-6-15(14)21-12-7-9-13(10-8-12)26-18(19)20/h3-10,18,21H,11H2,1-2H3
IUPAC Name
(2-dimethylamino-2-oxoethyl) 2-[[4-(difluoromethylsulfanyl)phenyl]amino]benzoate
Common Name
Canonical SMILES (Daylight)
FC(Sc1ccc(cc1)Nc1ccccc1C(=O)OCC(=O)N(C)C)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805193
ChEMBL ID 1594943
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:46:03 (hh:mm:ss)

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