N-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide | C16H17NO5S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_LWJ
FormulaC16H17NO5S
IUPAC InChI Key
QMZDVTKUXLWZGH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17NO5S/c1-17(10-12-3-8-15-16(9-12)22-11-21-15)23(18,19)14-6-4-13(20-2)5-7-14/h3-9H,10-11H2,1-2H3
IUPAC Name
Common NameN-(1,3-Benzodioxol-5-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
Canonical SMILES (Daylight)
COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2c(c1)OCO2)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID5059
ChemSpider ID32626924
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 15:46:02 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use