C17H16Cl3N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3HBK
FormulaC17H16Cl3N3O3S
IUPAC InChI Key
MGWVZTGJGGIEGJ-SSDVNMTOSA-N
IUPAC InChI
InChI=1S/C17H16Cl3N3O3S/c1-10-3-5-12(6-4-10)27(25,26)23-22-11(2)7-17(24)21-16-9-14(19)13(18)8-15(16)20/h3-6,8-9,23H,7H2,1-2H3,(H,21,24)/b22-11+
IUPAC Name
(3E)-3-[(4-methylphenyl)sulfonylhydrazinylidene]-N-(2,4,5-trichlorophenyl)butanamide 3-[(4-methylphenyl)sulfonylhydrazinylidene]-N-(2,4,5-trichlorophenyl)butanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(Cl)c(cc1Cl)Cl)C/C(=N/NS(=O)(=O)c1ccc(cc1)C)/C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741628
ChEMBL ID 1977733
Visibility Public
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NMR Parameters

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 Time2:42:05 (hh:mm:ss)

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