5-Chloro-4-methyl-2-sulfamoylphenyl4-methyl-N-[(4-nitrophenyl)sulfonyl]benzenecarbohydrazonothioate | C21H19ClN4O6S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UZML
FormulaC21H19ClN4O6S3
IUPAC InChI Key
GUOWZEZAKFJTHZ-DARPEHSRSA-N
IUPAC InChI
InChI=1S/C21H19ClN4O6S3/c1-13-3-5-15(6-4-13)21(33-19-12-18(22)14(2)11-20(19)34(23,29)30)24-25-35(31,32)17-9-7-16(8-10-17)26(27)28/h3-12,25H,1-2H3,(H2,23,29,30)/b24-21+
IUPAC Name
Common Name5-Chloro-4-methyl-2-sulfamoylphenyl4-methyl-N-[(4-nitrophenyl)sulfonyl]benzenecarbohydrazonothioate
Canonical SMILES (Daylight)
Cc1ccc(cc1)/C(=N\NS(=O)(=O)c1ccc(cc1)N(=O)=O)/Sc1cc(Cl)c(cc1S(=O)(=O)N)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID335879
ChemSpider ID32763474
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:07:35 (hh:mm:ss)

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