4-{[(4-Bromophenyl)carbamoyl]aminobenzenesulfonamide | C13H12BrN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6VEU
FormulaC13H12BrN3O3S
IUPAC InChI Key
DXQKMYKLTXOZRT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12BrN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
IUPAC Name
Common Name4-{[(4-Bromophenyl)carbamoyl]aminobenzenesulfonamide
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)Br)Nc1ccc(cc1)S(=O)(=O)N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249526
ChemSpider ID26376120
ChEMBL ID 1643291
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:24:21 (hh:mm:ss)

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