N-[(2S)-2-(4-Bromophenyl)propyl]-2-propanesulfonamide | C12H18BrNO2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SBJ0
FormulaC12H18BrNO2S
IUPAC InChI Key
KKIIBZSWCOFSNB-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C12H18BrNO2S/c1-9(2)17(15,16)14-8-10(3)11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/t10-/m1/s1
IUPAC Name
Common NameN-[(2S)-2-(4-Bromophenyl)propyl]-2-propanesulfonamide
Canonical SMILES (Daylight)
CC(S(=O)(=O)NC[C@@H](C)c1ccc(cc1)Br)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306563
ChemSpider ID32788374
ChEMBL ID 67624
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 4:04:31 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation