4-[(2E)-2-Benzylidenehydrazino]benzenesulfonamide | C13H13N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5KNG
FormulaC13H13N3O2S
IUPAC InChI Key
QYZZOCOHHAVYOX-XNTDXEJSSA-N
IUPAC InChI
InChI=1S/C13H13N3O2S/c14-19(17,18)13-8-6-12(7-9-13)16-15-10-11-4-2-1-3-5-11/h1-10,16H,(H2,14,17,18)/b15-10+
IUPAC Name
4-(2-(phenylmethylidene)hydrazinyl)benzenesulfonamide 4-((2E)-2-(phenylmethylidene)hydrazinyl)benzenesulfonamide
Common Name4-[(2E)-2-Benzylidenehydrazino]benzenesulfonamide
Canonical SMILES (Daylight)
NS(=O)(=O)c1ccc(cc1)N/N=C/c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID221800
ChemSpider ID7859044
ChEMBL ID 3189652
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 Time2 days, 4:43:11 (hh:mm:ss)

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