C19H22N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LUJZ
FormulaC19H22N2O3S
IUPAC InChI Key
KUMQIRFCKBSETE-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C19H22N2O3S/c1-12-5-6-17(9-13(12)2)20-25(23,24)18-7-8-19-16(11-18)10-14(3)21(19)15(4)22/h5-9,11,14,20H,10H2,1-4H3/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1Cc2c(N1C(=O)C)ccc(c2)S(=O)(=O)Nc1ccc(c(c1)C)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028340
ChEMBL ID 3392367
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 Time2:34:38 (hh:mm:ss)

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