N-(2-Methoxy-5-nitrophenyl)benzenesulfonamide | C13H12N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GYF2
FormulaC13H12N2O5S
IUPAC InChI Key
MFNJPYSGYCDLNC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12N2O5S/c1-20-13-8-7-10(15(16)17)9-12(13)14-21(18,19)11-5-3-2-4-6-11/h2-9,14H,1H3
IUPAC Name
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
Common NameN-(2-Methoxy-5-nitrophenyl)benzenesulfonamide
Canonical SMILES (Daylight)
COc1ccc(cc1NS(=O)(=O)c1ccccc1)[N+](=O)[O-]
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID242474
ChemSpider ID698746
ChEMBL ID 1346570
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 Time34 days, 22:59:59 (hh:mm:ss)

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