N-[(2R)-2-Oxiranylmethyl]-N-phenylbenzenesulfonamide | C15H15NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UK16
FormulaC15H15NO3S
IUPAC InChI Key
KXVMOKANHHXLSB-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C15H15NO3S/c17-20(18,15-9-5-2-6-10-15)16(11-14-12-19-14)13-7-3-1-4-8-13/h1-10,14H,11-12H2/t14-/m1/s1
IUPAC Name
N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
Common NameN-[(2R)-2-Oxiranylmethyl]-N-phenylbenzenesulfonamide
Canonical SMILES (Daylight)
C1O[C@@H]1CN(c1ccccc1)S(=O)(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327306
ChemSpider ID740248
ChEMBL ID 1523434
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:18:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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