N-(5-Chloro-8-quinolinyl)-4-methylbenzenesulfonamide | C16H13ClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FGQ9
FormulaC16H13ClN2O2S
IUPAC InChI Key
SUAWQKBCCJDMLS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClN2O2S/c1-11-4-6-12(7-5-11)22(20,21)19-15-9-8-14(17)13-3-2-10-18-16(13)15/h2-10,19H,1H3
IUPAC Name
N-(5-chloroquinolin-8-yl)-4-methylbenzenesulfonamide
Common NameN-(5-Chloro-8-quinolinyl)-4-methylbenzenesulfonamide
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c2=CC=[CH]=[N]=c12)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337951
ChemSpider ID1154788
ChEMBL ID 2094713
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:06:03 (hh:mm:ss)

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