C20H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WM0Y
FormulaC20H17N3O2S
IUPAC InChI Key
OISSNJJXNBSLOV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N3O2S/c1-14-11-15(2)22-20(12-14)23-26(24,25)19-9-7-18(8-10-19)17-5-3-16(13-21)4-6-17/h3-12,23H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C]1=CC(=CC(=[N]=1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748864
ChEMBL ID 2377205
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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Data

Current Processing StateCompleted
Total Processing Time3:38:04 (hh:mm:ss)

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