N-(3,5-Dichloro-4-hydroxyphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide | C14H7Cl2F6NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VADM
FormulaC14H7Cl2F6NO3S
IUPAC InChI Key
ACWHRFLYYZPVJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H7Cl2F6NO3S/c15-10-4-8(5-11(16)12(10)24)23-27(25,26)9-2-6(13(17,18)19)1-7(3-9)14(20,21)22/h1-5,23-24H
IUPAC Name
Common NameN-(3,5-Dichloro-4-hydroxyphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
Canonical SMILES (Daylight)
Clc1cc(cc(c1O)Cl)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275166
ChemSpider ID24702683
ChEMBL ID 484709
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:16:15 (hh:mm:ss)

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