C16H20N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3G3Y
FormulaC16H20N2O4S
IUPAC InChI Key
MSRBGACACMLQPA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N2O4S/c1-3-21-14-7-8-15(22-4-2)16(10-14)23(19,20)18-12-13-6-5-9-17-11-13/h5-11,18H,3-4,12H2,1-2H3
IUPAC Name
2,5-diethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1S(=O)(=O)NCC1=CC=[CH]=[N]=C1)OCC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727241
ChEMBL ID 1494691
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:06:05 (hh:mm:ss)

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