C17H18ClN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JVSF
FormulaC17H18ClN3O3S
IUPAC InChI Key
KAQKTURQJXCNOF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18ClN3O3S/c18-16-9-4-13(12-19-16)17(22)20-14-5-7-15(8-6-14)25(23,24)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,22)
IUPAC Name
6-chloro-N-(4-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(C1=CC=[C](=[N]=C1)Cl)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734411
ChEMBL ID 1704694
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 Time3:16:00 (hh:mm:ss)

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