(2E)-N-[(4-Bromophenyl)sulfonyl]-3-(4-nitrophenyl)acrylamide | C15H11BrN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7AM3
FormulaC15H11BrN2O5S
IUPAC InChI Key
LAANYIYZOBUNNG-XCVCLJGOSA-N
IUPAC InChI
InChI=1S/C15H11BrN2O5S/c16-12-4-8-14(9-5-12)24(22,23)17-15(19)10-3-11-1-6-13(7-2-11)18(20)21/h1-10H,(H,17,19)/b10-3+
IUPAC Name
Common Name(2E)-N-[(4-Bromophenyl)sulfonyl]-3-(4-nitrophenyl)acrylamide
Canonical SMILES (Daylight)
c1c(Br)ccc(c1)S(=O)(=O)NC(=O)/C=C/c1ccc(N(=O)=O)cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332795
ChemSpider ID26609593
ChEMBL ID 1813969
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:

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, 9:40:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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