C15H14Cl2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFZS
FormulaC15H14Cl2N2O3S
IUPAC InChI Key
RDFIQTZRJRVFHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14Cl2N2O3S/c1-23(21,22)19-13-6-3-10(4-7-13)15(20)18-9-11-2-5-12(16)8-14(11)17/h2-8,19H,9H2,1H3,(H,18,20)
IUPAC Name
N-[(2,4-dichlorophenyl)methyl]-4-methanesulfonamidobenzamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)CNC(=O)c1ccc(cc1)NS(=O)(=O)C
Number of atoms37
Net Charge0
Forcefieldmultiple
Molecule ID365378
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 3:08:10 (hh:mm:ss)

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