C19H19N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M73Z
FormulaC19H19N3O4S
IUPAC InChI Key
ONUJPEAZCIPIPJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N3O4S/c20-10-9-15-1-5-17(6-2-15)21-19(23)16-3-7-18(8-4-16)27(24,25)22-11-13-26-14-12-22/h1-8H,9,11-14H2,(H,21,23)
IUPAC Name
N-[4-(cyanomethyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
Common Name
Canonical SMILES (Daylight)
N#CCc1ccc(cc1)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937053
ChEMBL ID 1549002
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:42:59 (hh:mm:ss)

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