3-Nitro-N-(4-pyridinylmethyl)benzenesulfonamide | C12H11N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2R5K
FormulaC12H11N3O4S
IUPAC InChI Key
QDRGRRNQNXBWPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12N3O4S/c16-15(17)11-2-1-3-12(8-11)20(18,19)14-9-10-4-6-13-7-5-10/h1-4,6-8,14H,5,9H2
IUPAC Name
3-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
Common Name3-Nitro-N-(4-pyridinylmethyl)benzenesulfonamide
Canonical SMILES (Daylight)
[O-][N+](=O)c1cccc(c1)S(=O)(=O)NCC1=CC=[N]=[CH]=C1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID185294
ChemSpider ID2388790
ChEMBL ID 1381048
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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