5-[5-(1-Azepanylcarbonyl)-1,2,4-oxadiazol-3-yl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide | C22H22FN4O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I92Y
FormulaC22H22FN4O4S
IUPAC InChI Key
XZPLAEAFFSOPHL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H23FN4O4S/c1-15-6-7-16(14-19(15)32(29,30)26-18-10-8-17(23)9-11-18)20-24-21(31-25-20)22(28)27-12-4-2-3-5-13-27/h6-11,14,26H,2-5,12-13H2,1H3
IUPAC Name
Common Name5-[5-(1-Azepanylcarbonyl)-1,2,4-oxadiazol-3-yl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
Canonical SMILES (Daylight)
Fc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)[C]1=NOC(=[N]=1)C(=O)N1CCCCCC1
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID268292
ChemSpider ID29170404
Visibility Public
Molecule Tags

Format

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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 Time0:03:04 (hh:mm:ss)

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