2-[(R)-(2,4-Dichlorophenyl)sulfinyl]-4-(1H-imidazol-1-ylmethyl)benzonitrile | C17H11Cl2N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7ZK3
FormulaC17H11Cl2N3OS
IUPAC InChI Key
UYUAAYYDTWXLJW-DEOSSOPVSA-N
IUPAC InChI
InChI=1S/C17H12Cl2N3OS/c18-14-3-4-16(15(19)8-14)24(23)17-7-12(1-2-13(17)9-20)10-22-6-5-21-11-22/h1-5,7-8,11H,6,10H2/t24-/m0/s1
IUPAC Name
Common Name2-[(R)-(2,4-Dichlorophenyl)sulfinyl]-4-(1H-imidazol-1-ylmethyl)benzonitrile
Canonical SMILES (Daylight)
c1c(Cl)cc(c(c1)[S@](=O)c1c(C#N)ccc(c1)CN1C=[N]=CC1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304213
ChemSpider ID62379342
ChEMBL ID 280384
Visibility Public
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Format

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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time2 days, 7:37:44 (hh:mm:ss)

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