C18H16F2N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B68A
FormulaC18H16F2N2O4S
IUPAC InChI Key
GSGRLYYXYCGUNR-NSHDSACASA-N
IUPAC InChI
InChI=1S/C18H16F2N2O4S/c1-11-8-18(24)22(15-4-2-3-5-16(15)27(11,25)26)10-17(23)21-14-7-6-12(19)9-13(14)20/h2-7,9,11H,8,10H2,1H3,(H,21,23)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN1C(=O)C[C@@H](S(=O)(=O)c2c1cccc2)C)Nc1ccc(cc1F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734328
ChEMBL ID 1703094
Visibility Public
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NMR Parameters

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 Time3:15:51 (hh:mm:ss)

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