C16H17N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CQTL
FormulaC16H17N3O7S
IUPAC InChI Key
DPTJVRNGHTYUQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17N3O7S/c1-10(20)18(11(2)21)16-9-15(26-12(3)22)17-19(16)27(23,24)14-7-5-13(25-4)6-8-14/h5-9H,1-4H3
IUPAC Name
[5-(diacetylamino)-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] acetate
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)S(=O)(=O)n1nc(cc1N(C(=O)C)C(=O)C)OC(=O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805176
ChEMBL ID 1594580
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:22:42 (hh:mm:ss)

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