N~2~-(4-Chlorobenzyl)-N~2~-(methylsulfonyl)glycinamide | C10H13ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HFX8
FormulaC10H13ClN2O3S
IUPAC InChI Key
WUFZARORZZQUKI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13ClN2O3S/c1-17(15,16)13(7-10(12)14)6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H2,12,14)
IUPAC Name
2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetamide
Common NameN~2~-(4-Chlorobenzyl)-N~2~-(methylsulfonyl)glycinamide
Canonical SMILES (Daylight)
NC(=O)CN(S(=O)(=O)C)Cc1ccc(cc1)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID167277
ChemSpider ID843914
ChEMBL ID 1564410
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 Time3:14:23 (hh:mm:ss)

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