2-[(4-Chlorophenyl)sulfonyl]acetamide | C8H8ClNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5J5C
FormulaC8H8ClNO3S
IUPAC InChI Key
VWTPVZIHFJROMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8ClNO3S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H2,10,11)
IUPAC Name
2-(4-chlorophenyl)sulfonylacetamide
Common Name2-[(4-Chlorophenyl)sulfonyl]acetamide
Canonical SMILES (Daylight)
NC(=O)CS(=O)(=O)c1ccc(cc1)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID56844
ChemSpider ID676599
ChEMBL ID 1398732
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 Time5:47:53 (hh:mm:ss)

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