N-(1-Phenyl-1H-pyrazol-5-yl)benzenesulfonamide | C15H13N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QBTC
FormulaC15H13N3O2S
IUPAC InChI Key
GCRYKXLRCQDDAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O2S/c19-21(20,14-9-5-2-6-10-14)17-15-11-12-16-18(15)13-7-3-1-4-8-13/h1-12,17H
IUPAC Name
N-(2-phenylpyrazol-3-yl)benzenesulfonamide
Common NameN-(1-Phenyl-1H-pyrazol-5-yl)benzenesulfonamide
Canonical SMILES (Daylight)
O=S(=O)(c1ccccc1)Nc1ccnn1c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID267071
ChemSpider ID8884614
ChEMBL ID 96214
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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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