N-[2,2-Dichloro-1-(phenylsulfonyl)vinyl]-3-methylbutanamide | C13H15Cl2NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V5S5
FormulaC13H15Cl2NO3S
IUPAC InChI Key
XROBHKLQDHQTJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
IUPAC Name
N-(2,2-dichloro-1-phenylsulfonylethenyl)-3-methylbutanamide
Common NameN-[2,2-Dichloro-1-(phenylsulfonyl)vinyl]-3-methylbutanamide
Canonical SMILES (Daylight)
CC(CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337953
ChemSpider ID2346409
ChEMBL ID 2094733
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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) 1000 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 Time1 day, 10:26:29 (hh:mm:ss)

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