C20H20N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z4X0
FormulaC20H20N2O4S
IUPAC InChI Key
GWOGGHMBOMNZNZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20N2O4S/c1-14-18(12-19(23)24)20(16-6-4-3-5-7-16)21-22(14)13-15-8-10-17(11-9-15)27(2,25)26/h3-11H,12-13H2,1-2H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1c(C)n(nc1c1ccccc1)Cc1ccc(cc1)S(=O)(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022462
ChEMBL ID 2385123
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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 Time2:21:41 (hh:mm:ss)

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