4-Chloro-N-(2-methoxyphenyl)benzenesulfonamide | C13H12ClNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AIEP
FormulaC13H12ClNO3S
IUPAC InChI Key
HSLJICOYFKROTA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClNO3S/c1-18-13-5-3-2-4-12(13)15-19(16,17)11-8-6-10(14)7-9-11/h2-9,15H,1H3
IUPAC Name
4-chloro-N-(2-methoxyphenyl)benzenesulfonamide
Common Name4-Chloro-N-(2-methoxyphenyl)benzenesulfonamide
Canonical SMILES (Daylight)
COc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID187281
ChemSpider ID274256
ChEMBL ID 1511626
Visibility Public
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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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