C18H19ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IRB9
FormulaC18H19ClN2O3S
IUPAC InChI Key
KKMSCSQLMCFHMI-CZIZESTLSA-N
IUPAC InChI
InChI=1S/C18H19ClN2O3S/c1-14-2-8-17(9-3-14)25(22,23)20-18(21-10-12-24-13-11-21)15-4-6-16(19)7-5-15/h2-9H,10-13H2,1H3/b20-18+
IUPAC Name
(NZ)-N-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-4-methylbenzenesulfonamide (NE)-N-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-4-methylbenzenesulfonamide N-[(4-chlorophenyl)-morpholin-4-ylmethylidene]-4-methylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)/N=C(\c1ccc(cc1)Cl)/N1CCOCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824554
ChEMBL ID 3212320
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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Data

Current Processing StateCompleted
Total Processing Time3:26:24 (hh:mm:ss)

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