C19H16ClN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)45VX
FormulaC19H16ClN3O4S
IUPAC InChI Key
OKSFNEJDMIOHFG-FYJGNVAPSA-N
IUPAC InChI
InChI=1S/C19H16ClN3O4S/c20-15-8-10-16(11-9-15)23(28(25,26)18-6-2-1-3-7-18)14-19(24)22-21-13-17-5-4-12-27-17/h1-13H,14H2,(H,22,24)/b21-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)Cl)N/N=C/c1ccco1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824523
ChEMBL ID 3211709
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 Time3:15:46 (hh:mm:ss)

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