2,4-Dichloro-N-[4-(1H-pyrrol-1-yl)phenyl]benzenesulfonamide | C16H12Cl2N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0DES
FormulaC16H12Cl2N2O2S
IUPAC InChI Key
DPNSRHNESSLCEZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12Cl2N2O2S/c17-12-3-8-16(15(18)11-12)23(21,22)19-13-4-6-14(7-5-13)20-9-1-2-10-20/h1-11,19H
IUPAC Name
2,4-dichloro-N-(4-pyrrol-1-ylphenyl)benzenesulfonamide
Common Name2,4-Dichloro-N-[4-(1H-pyrrol-1-yl)phenyl]benzenesulfonamide
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccc(cc1)n1cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320368
ChemSpider ID2048821
ChEMBL ID 1307240
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15:34:57 (hh:mm:ss)

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