C18H17ClN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O4UH
FormulaC18H17ClN2O5S
IUPAC InChI Key
LTDXBPSRJVIODS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN2O5S/c1-3-20-16-12-6-4-5-7-14(12)26-18(22)17(16)21-27(23,24)11-8-9-15(25-2)13(19)10-11/h4-10,20-21H,3H2,1-2H3
IUPAC Name
3-chloro-N-(4-ethylamino-2-oxochromen-3-yl)-4-methoxybenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CCNc1c(NS(=O)(=O)c2ccc(c(c2)Cl)OC)c(=O)oc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823696
ChEMBL ID 3191581
Visibility Public
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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 Time3:48:25 (hh:mm:ss)

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