C22H20N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)00KH
FormulaC22H20N2O2S
IUPAC InChI Key
KZEDMSVXTDJHCL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H20N2O2S/c1-14-7-8-16(21(25)23-17-9-10-17)13-18(14)24-22(26)20-12-11-19(27-20)15-5-3-2-4-6-15/h2-8,11-13,17H,9-10H2,1H3,(H,23,25)(H,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(s1)c1ccccc1)Nc1cc(ccc1C)C(=O)NC1CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022715
ChEMBL ID 2401986
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 Time2:38:08 (hh:mm:ss)

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