C18H18Cl2FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)221J
FormulaC18H18Cl2FN3O3S
IUPAC InChI Key
XZWQWMLIGDFQRR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18Cl2FN3O3S/c19-13-4-5-16(20)17(10-13)28(26,27)24-8-6-23(7-9-24)12-18(25)22-15-3-1-2-14(21)11-15/h1-5,10-11H,6-9,12H2,(H,22,25)
IUPAC Name
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1)F)CN1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937143
ChEMBL ID 1551343
Visibility Public
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1H NMR Spectrum

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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 Time2:39:44 (hh:mm:ss)

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