5-Methyl-N-(3-pyridinylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide | C13H11N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0KC4
FormulaC13H11N4O2S2
IUPAC InChI Key
YDGXCEISYILOCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14N4O2S2/c1-9-4-5-11-12(17-20-16-11)13(9)21(18,19)15-8-10-3-2-6-14-7-10/h2-5,7,10,15H,6,8H2,1H3
IUPAC Name
6-methyl-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-7-sulfonamide
Common Name5-Methyl-N-(3-pyridinylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
Canonical SMILES (Daylight)
Cc1ccc2c(c1S(=O)(=O)NCc1cccnc1)nsn2
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID242507
ChemSpider ID584614
ChEMBL ID 1347654
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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