N-(5-Chloro-2-methylphenyl)-4-morpholinesulfonamide | C11H15ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KHU3
FormulaC11H15ClN2O3S
IUPAC InChI Key
QAGMSGKJIFYBFO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15ClN2O3S/c1-9-2-3-10(12)8-11(9)13-18(15,16)14-4-6-17-7-5-14/h2-3,8,13H,4-7H2,1H3
IUPAC Name
N-(5-chloro-2-methylphenyl)morpholine-4-sulfonamide
Common NameN-(5-Chloro-2-methylphenyl)-4-morpholinesulfonamide
Canonical SMILES (Daylight)
Cc1ccc(cc1NS(=O)(=O)N1CCOCC1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247970
ChemSpider ID4960476
ChEMBL ID 1571431
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking 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) >500 500 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 Time22:10:05 (hh:mm:ss)

ATB Pipeline Setting

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