C16H22N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1PNY
FormulaC16H22N2O3S
IUPAC InChI Key
FSDYCLDPJBHOON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N2O3S/c1-13(19)18-11-5-6-14-12-15(7-8-16(14)18)22(20,21)17-9-3-2-4-10-17/h7-8,12H,2-6,9-11H2,1H3
IUPAC Name
1-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
Common Name
Canonical SMILES (Daylight)
CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)N1CCCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805133
ChEMBL ID 1593505
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 Time2:42:03 (hh:mm:ss)

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