(3S)-1-[(2-Nitrophenyl)sulfonyl]-3-(trifluoromethyl)piperidine | C12H13F3N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T7JU
FormulaC12H13F3N2O4S
IUPAC InChI Key
JJPGHRQQKHVDQM-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H14F3N2O4S/c13-12(14,15)9-4-3-7-16(8-9)22(20,21)11-6-2-1-5-10(11)17(18)19/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)/t9-/m0/s1
IUPAC Name
(3S)-1-(2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
Common Name(3S)-1-[(2-Nitrophenyl)sulfonyl]-3-(trifluoromethyl)piperidine
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccccc1S(=O)(=O)N1CCC[C@@H](C1)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320182
ChemSpider ID615969
ChEMBL ID 1300924
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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) 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.

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Data

Current Processing StateCompleted
Total Processing Time12:16:49 (hh:mm:ss)

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