N-{N-[(4-Bromophenyl)sulfonyl]-S-(trichloromethyl)sulfinimidoylbenzamide | C14H10BrCl3N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I1CA
FormulaC14H10BrCl3N2O3S2
IUPAC InChI Key
CULTYJXHTOBMDI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11BrCl3N2O3S2/c15-11-6-8-12(9-7-11)25(22,23)20-24(14(16,17)18)19-13(21)10-4-2-1-3-5-10/h1-9,20H,(H,19,21)
IUPAC Name
Common NameN-{N-[(4-Bromophenyl)sulfonyl]-S-(trichloromethyl)sulfinimidoylbenzamide
Canonical SMILES (Daylight)
ClC(Cl)(Cl)[S@@](NS(=O)(=O)c1ccc(cc1)Br)NC(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335600
ChemSpider ID334220
ChEMBL ID 1977849
Visibility Public
Molecule Tags

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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 Time4 days, 9:42:21 (hh:mm:ss)

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