N-Benzyl-5-bromo-2-methoxybenzenesulfonamide | C14H14BrNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TXJ0
FormulaC14H14BrNO3S
IUPAC InChI Key
AJCKWNSXFRBQSE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14BrNO3S/c1-19-13-8-7-12(15)9-14(13)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
IUPAC Name
5-bromo-2-methoxy-N-(phenylmethyl)benzenesulfonamide
Common NameN-Benzyl-5-bromo-2-methoxybenzenesulfonamide
Canonical SMILES (Daylight)
COc1ccc(cc1S(=O)(=O)NCc1ccccc1)Br
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID289939
ChemSpider ID915940
ChEMBL ID 1874324
Visibility Public
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Molecular Dynamics (MD) Files

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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