2-[(4-Bromo-2-formylphenyl)sulfanyl]-N,N-dimethylbenzamide | C16H14BrNO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A2B7
FormulaC16H14BrNO2S
IUPAC InChI Key
LRNWIRRKOVFMLF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14BrNO2S/c1-18(2)16(20)13-5-3-4-6-15(13)21-14-8-7-12(17)9-11(14)10-19/h3-10H,1-2H3
IUPAC Name
Common Name2-[(4-Bromo-2-formylphenyl)sulfanyl]-N,N-dimethylbenzamide
Canonical SMILES (Daylight)
CN(C(=O)c1c(Sc2ccc(cc2C=O)Br)cccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304194
ChemSpider ID23120321
ChEMBL ID 441022
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time2 days, 1:50:40 (hh:mm:ss)

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