4-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-piperazinone | C11H10ClF3N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4D1W
FormulaC11H10ClF3N2O3S
IUPAC InChI Key
GIOYDQGXDFVVTQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10ClF3N2O3S/c12-8-2-1-7(11(13,14)15)5-9(8)21(19,20)17-4-3-16-10(18)6-17/h1-2,5H,3-4,6H2,(H,16,18)
IUPAC Name
4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
Common Name4-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-piperazinone
Canonical SMILES (Daylight)
O=C1NCCN(C1)S(=O)(=O)c1cc(ccc1Cl)C(F)(F)F
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID190420
ChemSpider ID4146623
ChEMBL ID 1883319
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time4:50:26 (hh:mm:ss)

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