C18H15ClF3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2F2I
FormulaC18H15ClF3N3O2S
IUPAC InChI Key
AYXIMYXGBUQQHM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H15ClF3N3O2S/c1-23-15-8-3-11(9-14(15)19)17-24-16(18(20,21)22)10-25(17)12-4-6-13(7-5-12)28(2,26)27/h3-10,23H,1-2H3
IUPAC Name
2-chloro-N-methyl-4-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]aniline
Common Name
Canonical SMILES (Daylight)
CNc1ccc(cc1Cl)C1=[N]=[C](=CN1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1679323
ChEMBL ID 416250
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 Time1:38:26 (hh:mm:ss)

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