C15H18N4O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DNDR
FormulaC15H18N4O5S
IUPAC InChI Key
APGGNUNZWQEHQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N4O5S/c1-10(20)17-11-4-6-13(7-5-11)25(23,24)16-9-12-8-14(21)19(3)15(22)18(12)2/h4-8,16H,9H2,1-3H3,(H,17,20)
IUPAC Name
N-[4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfamoyl]phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1cc(=O)n(c(=O)n1C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727226
ChEMBL ID 1494013
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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Data

Current Processing StateCompleted
Total Processing Time6:18:03 (hh:mm:ss)

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