N-Methyl-N'-(phenylsulfonyl)benzenesulfonohydrazide | C13H14N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4FEX
FormulaC13H14N2O4S2
IUPAC InChI Key
FHLQQZWGNQOLEM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14N2O4S2/c1-15(21(18,19)13-10-6-3-7-11-13)14-20(16,17)12-8-4-2-5-9-12/h2-11,14H,1H3
IUPAC Name
N-methyl-N'-phenylsulfonylbenzenesulfonohydrazide
Common NameN-Methyl-N'-(phenylsulfonyl)benzenesulfonohydrazide
Canonical SMILES (Daylight)
O=S(=O)(c1ccccc1)NN(C)S(=O)(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306691
ChemSpider ID14648337
ChEMBL ID 69627
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, 9:40:14 (hh:mm:ss)

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