2-({3-[(4-Bromophenyl)sulfamoyl]-4-methylbenzoylamino)benzoicacid | C21H17BrN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PMCV
FormulaC21H17BrN2O5S
IUPAC InChI Key
UMIZGACLAWLSMJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
IUPAC Name
2-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
Common Name2-({3-[(4-Bromophenyl)sulfamoyl]-4-methylbenzoylamino)benzoicacid
Canonical SMILES (Daylight)
Brc1ccc(cc1)NS(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID261940
ChemSpider ID2150882
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 21:26:13 (hh:mm:ss)

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