C14H19N5O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5VU6
FormulaC14H19N5O4S
IUPAC InChI Key
DSCYKTKWMUREKX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19N5O4S/c1-5-15-12-16-13(18-14(17-12)22-3)19(23-4)24(20,21)11-8-6-10(2)7-9-11/h6-9,15H,5H2,1-4H3
IUPAC Name
N-(4-ethylamino-6-methoxy-1,3,5-triazin-2-yl)-N-methoxy-4-methylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CCN[C]1=[N]=[C](=[N]=[C](=[N]=1)N(S(=O)(=O)c1ccc(cc1)C)OC)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734395
ChEMBL ID 1704334
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 Time2:38:11 (hh:mm:ss)

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