C13H16N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UNGH
FormulaC13H16N4O2S
IUPAC InChI Key
FNCVREIVVKCFBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N4O2S/c1-9-8-10(2)16-13(15-9)17(3)20(18,19)12-6-4-11(14)5-7-12/h4-8H,14H2,1-3H3
IUPAC Name
4-amino-N-(4,6-dimethylpyrimidin-2-yl)-N-methylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
Nc1ccc(cc1)S(=O)(=O)N([C]1=[N]=C(C)C=[C](=[N]=1)C)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355897
ChEMBL ID 262305
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 5:13:09 (hh:mm:ss)

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