C16H18N4O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0F3Q
FormulaC16H18N4O5S
IUPAC InChI Key
JROLPDGYLSNQBI-VCHYOVAHSA-N
IUPAC InChI
InChI=1S/C16H18N4O5S/c1-20(2)26(23,24)14-7-5-12(6-8-14)16(22)17-11-15(21)19-18-10-13-4-3-9-25-13/h3-10H,11H2,1-2H3,(H,17,22)(H,19,21)/b18-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CNC(=O)c1ccc(cc1)S(=O)(=O)N(C)C)N/N=C/c1ccco1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824503
ChEMBL ID 3211260
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:58:10 (hh:mm:ss)

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