C16H17N3O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)84SB
FormulaC16H17N3O5S
IUPAC InChI Key
RCUCCDMKODBKJG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N3O5S/c1-11-4-7-13(10-15(11)25(23,24)18(2)3)17-16(20)12-5-8-14(9-6-12)19(21)22/h4-10H,1-3H3,(H,17,20)(H,21,22)
IUPAC Name
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-nitrobenzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccc(c(c1)S(=O)(=O)N(C)C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572401
ChEMBL ID 1305550
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1:19:23 (hh:mm:ss)

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