C15H12F2N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZS3L
FormulaC15H12F2N4O2S
IUPAC InChI Key
IVQDQSZNRHUBCL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12F2N4O2S/c16-14(17)13-9-21(15(20-13)10-2-1-7-19-8-10)11-3-5-12(6-4-11)24(18,22)23/h1-9,14H,(H2,18,22,23)
IUPAC Name
4-[4-(difluoromethyl)-2-pyridin-3-ylimidazol-1-yl]benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
FC([C]1=CN(C(=[N]=1)C1=CC=[CH]=[N]=C1)c1ccc(cc1)S(=O)(=O)N)F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID354252
ChEMBL ID 321407
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:56:36 (hh:mm:ss)

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