4-Methoxy-2-methyl-N-(methylcarbamoyl)benzenesulfonamide | C10H14N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E817
FormulaC10H14N2O4S
IUPAC InChI Key
OVBWDTLQPQXFPZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H14N2O4S/c1-7-6-8(16-3)4-5-9(7)17(14,15)12-10(13)11-2/h4-6H,1-3H3,(H2,11,12,13)
IUPAC Name
Common Name4-Methoxy-2-methyl-N-(methylcarbamoyl)benzenesulfonamide
Canonical SMILES (Daylight)
CNC(=O)NS(=O)(=O)c1ccc(cc1C)OC
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID195704
ChemSpider ID34244330
ChEMBL ID 3245769
Visibility Public
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1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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