3-Bromo-N-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]-N-ethylbenzamide | C13H16BrNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2N92
FormulaC13H16BrNO3S
IUPAC InChI Key
SBODAHWOCBSOGT-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H16BrNO3S/c1-2-15(12-6-7-19(17,18)9-12)13(16)10-4-3-5-11(14)8-10/h3-5,8,12H,2,6-7,9H2,1H3/t12-/m1/s1
IUPAC Name
3-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
Common Name3-Bromo-N-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]-N-ethylbenzamide
Canonical SMILES (Daylight)
CCN([C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(ccc1)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328419
ChemSpider ID5593157
ChEMBL ID 1558435
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:24:59 (hh:mm:ss)

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