3-(4-Methoxy-1H-indazol-3-yl)benzenesulfonamide | C14H13N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TJBS
FormulaC14H13N3O3S
IUPAC InChI Key
NJDYHCYHHMDKMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O3S/c1-20-12-7-3-6-11-13(12)14(17-16-11)9-4-2-5-10(8-9)21(15,18)19/h2-8H,1H3,(H,16,17)(H2,15,18,19)
IUPAC Name
Common Name3-(4-Methoxy-1H-indazol-3-yl)benzenesulfonamide
Canonical SMILES (Daylight)
COc1cccc2c1c(n[nH]2)c1cccc(c1)S(=O)(=O)N
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299054
ChemSpider ID58115404
ChEMBL ID 3330246
Visibility Public
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NMR Parameters

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 Time1 day, 8:56:15 (hh:mm:ss)

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