C18H19FN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TA9J
FormulaC18H19FN2O5S
IUPAC InChI Key
HGQGLTIYMPECRW-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C18H19FN2O5S/c1-25-16-7-6-15(10-17(16)26-2)27(23,24)20-13-9-18(22)21(11-13)14-5-3-4-12(19)8-14/h3-8,10,13,20H,9,11H2,1-2H3/t13-/m0/s1
IUPAC Name
N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3,4-dimethoxybenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)S(=O)(=O)N[C@H]1CC(=O)N(C1)c1cccc(c1)F
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937145
ChEMBL ID 1551375
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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Current Processing StateCompleted
Total Processing Time1:41:03 (hh:mm:ss)

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