4-Methoxy-N-m-tolyl-benzenesulfonamide | C14H15NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PCVU
FormulaC14H15NO3S
IUPAC InChI Key
FOYUCEICQSGHMO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO3S/c1-11-4-3-5-12(10-11)15-19(16,17)14-8-6-13(18-2)7-9-14/h3-10,15H,1-2H3
IUPAC Name
4-methoxy-N-(3-methylphenyl)benzenesulfonamide
Common Name4-Methoxy-N-m-tolyl-benzenesulfonamide
Canonical SMILES (Daylight)
COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298788
ChemSpider ID728663
ChEMBL ID 3311304
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:36:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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