C20H13ClFN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K2LY
FormulaC20H13ClFN2O5S
IUPAC InChI Key
PRVLDXXSZFOTAN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14ClFN2O5S/c21-17-10-9-14(30(28,29)24-13-7-5-12(22)6-8-13)11-16(17)19(25)23-18-4-2-1-3-15(18)20(26)27/h1-11,24H,(H,23,25)(H,26,27)
IUPAC Name
2-[[2-chloro-5-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccccc1C(=O)O)Cl
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825399
ChEMBL ID 3261382
Visibility Public
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1H NMR Spectrum

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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 Time2:38:03 (hh:mm:ss)

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