2,3-Dichloro-4-methoxy-N-[(2R)-tetrahydro-2-furanylmethyl]benzenesulfonamide | C12H15Cl2NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ECG5
FormulaC12H15Cl2NO4S
IUPAC InChI Key
WLGCUNBZJVHCFY-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C12H15Cl2NO4S/c1-18-9-4-5-10(12(14)11(9)13)20(16,17)15-7-8-3-2-6-19-8/h4-5,8,15H,2-3,6-7H2,1H3/t8-/m1/s1
IUPAC Name
2,3-dichloro-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
Common Name2,3-Dichloro-4-methoxy-N-[(2R)-tetrahydro-2-furanylmethyl]benzenesulfonamide
Canonical SMILES (Daylight)
COc1c(Cl)c(c(cc1)S(=O)(=O)NC[C@@H]1OCCC1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323273
ChemSpider ID787831
ChEMBL ID 1405640
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:43:28 (hh:mm:ss)

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