2-[(4-Bromo-3-methylphenyl)amino]-5-nitrobenzenesulfonamide | C13H12BrN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D3PH
FormulaC13H12BrN3O4S
IUPAC InChI Key
MNSFRAMIHSBTBY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12BrN3O4S/c1-8-6-9(2-4-11(8)14)16-12-5-3-10(17(18)19)7-13(12)22(15,20)21/h2-7,16H,1H3,(H2,15,20,21)
IUPAC Name
Common Name2-[(4-Bromo-3-methylphenyl)amino]-5-nitrobenzenesulfonamide
Canonical SMILES (Daylight)
Cc1cc(ccc1Br)Nc1ccc(cc1S(=O)(=O)N)[N+](=O)[O-]
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275167
ChemSpider ID24701184
ChEMBL ID 483725
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 14:06:15 (hh:mm:ss)

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