2-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-4-yl)-N-(4-fluorophenyl)acetamide | C15H12FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H7HR
FormulaC15H12FN3O3S
IUPAC InChI Key
QRUKCVFFPJBWCT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12FN3O3S/c16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-23(21,22)14-4-2-1-3-13(14)19/h1-8,10H,9H2,(H,18,20)
IUPAC Name
2-(1,1-dioxobenzo[e][1,2,4]thiadiazin-4-yl)-N-(4-fluorophenyl)acetamide
Common Name2-(1,1-Dioxido-4H-1,2,4-benzothiadiazin-4-yl)-N-(4-fluorophenyl)acetamide
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)CN1C=NS(=O)(=O)c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323682
ChemSpider ID13162397
ChEMBL ID 1415698
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:24:09 (hh:mm:ss)

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