5-chloro-3-[(4-chlorophenyl)sulfonyl]-1H-indole-2-carboxamide | C15H10Cl2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TS0O
FormulaC15H10Cl2N2O3S
IUPAC InChI Key
JWRVAQSHXHPOHJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10Cl2N2O3S/c16-8-1-4-10(5-2-8)23(21,22)14-11-7-9(17)3-6-12(11)19-13(14)15(18)20/h1-7,19H,(H2,18,20)
IUPAC Name
5-chloro-3-(4-chlorophenyl)sulfonyl-1H-indole-2-carboxamide
Common Name5-chloro-3-[(4-chlorophenyl)sulfonyl]-1H-indole-2-carboxamide
Canonical SMILES (Daylight)
Clc1ccc(cc1)S(=O)(=O)c1c([nH]c2c1cc(Cl)cc2)C(=O)N
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231311
ChemSpider ID442671
ChEMBL ID 263503
Visibility Public
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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) 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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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