C19H22N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQ8G
FormulaC19H22N2O2S
IUPAC InChI Key
UBIQXUAVZWXDQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22N2O2S/c1-14-12-15(2)19(16(3)13-14)24(22,23)20-9-11-21-10-8-17-6-4-5-7-18(17)21/h4-8,10,12-13,20H,9,11H2,1-3H3
IUPAC Name
N-(2-indol-1-ylethyl)-2,4,6-trimethylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
Cc1cc(C)c(c(c1)C)S(=O)(=O)NCCn1ccc2c1cccc2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937071
ChEMBL ID 1549459
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:54:23 (hh:mm:ss)

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