C18H17ClN2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)25LJ
FormulaC18H17ClN2O4S2
IUPAC InChI Key
WDTNCQLTFLMBIG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN2O4S2/c1-26(22,23)12-15-11-21(16-7-9-17(10-8-16)27(2,24)25)18(20-15)13-3-5-14(19)6-4-13/h3-11H,12H2,1-2H3
IUPAC Name
2-(4-chlorophenyl)-4-(methylsulfonylmethyl)-1-(4-methylsulfonylphenyl)imidazole
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=[N]=[C](=CN1c1ccc(cc1)S(=O)(=O)C)CS(=O)(=O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769069
ChEMBL ID 43217
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:18:25 (hh:mm:ss)

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