C17H17N3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G9OS
FormulaC17H17N3O5S
IUPAC InChI Key
AOHXLVIVYGASRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N3O5S/c1-13-6-8-14(9-7-13)17(21)18-10-11-19(12-18)26(24,25)16-5-3-2-4-15(16)20(22)23/h2-9H,10-12H2,1H3,(H,22,23)
IUPAC Name
(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)N1CCN(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719561
ChEMBL ID 1332943
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:13:43 (hh:mm:ss)

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