2-({3-[(4-Bromophenyl)sulfamoyl]-4-methylbenzoylamino)benzoicacid | C21H16BrN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BRNX
FormulaC21H16BrN2O5S
IUPAC InChI Key
ORJJORYKLCPDOG-UHFFFAOYSA-M
IUPAC InChI
InChI=1S/C21H16BrN2O5S/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)
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 atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID248065
ChemSpider ID2150882
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 11:05:02 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Compare All Topologies (2)RMSD Matrix (2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
240422 C21H16BrN2O5S 2-[[3-[(4-bromopheny ... 46 -1 ATB -0.633 Compare with
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Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
240422 C21H16BrN2O5S 2-[[3-[(4-bromopheny ... 46 -1 ATB
240403 C21H17BrN2O5S 2-[[3-[(4-bromopheny ... 47 -1 Error Error
245120 C21H17BrN2O5S 2-[[3-[(4-bromopheny ... 47 -1 Error Error
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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