C17H17N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LWJ6
FormulaC17H17N3O5S
IUPAC InChI Key
PRWDMPQMBJUGQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O5S/c1-10-6-13-14(20-17(22)16(21)19-13)8-15(10)26(23,24)18-9-11-4-3-5-12(7-11)25-2/h3-8,18H,9H2,1-2H3,(H,19,21)(H,20,22)
IUPAC Name
N-[(3-methoxyphenyl)methyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)CNS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734309
ChEMBL ID 1702756
Visibility Public
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NMR Parameters

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 Time3:54:21 (hh:mm:ss)

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