2,3,5,6-Tetrafluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide | C13H10F4N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JLVD
FormulaC13H10F4N2O4S2
IUPAC InChI Key
VEJNSCPITNXOAI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10F4N2O4S2/c14-9-5-10(15)12(17)13(11(9)16)25(22,23)19-6-7-1-3-8(4-2-7)24(18,20)21/h1-5,19H,6H2,(H2,18,20,21)
IUPAC Name
2,3,5,6-tetrafluoro-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
Common Name2,3,5,6-Tetrafluoro-N-(4-sulfamoylbenzyl)benzenesulfonamide
Canonical SMILES (Daylight)
NS(=O)(=O)c1ccc(cc1)CNS(=O)(=O)c1c(F)c(F)cc(c1F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307257
ChemSpider ID9467430
ChEMBL ID 265534
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2 days, 5:10:10 (hh:mm:ss)

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