3-Methyl-N-{[2-(methylsulfanyl)ethyl]carbamoylbenzenesulfonamide | C11H16N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6RU7
FormulaC11H16N2O3S2
IUPAC InChI Key
YISPYQXQRPZQKX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H16N2O3S2/c1-9-4-3-5-10(8-9)18(15,16)13-11(14)12-6-7-17-2/h3-5,8H,6-7H2,1-2H3,(H2,12,13,14)
IUPAC Name
Common Name3-Methyl-N-{[2-(methylsulfanyl)ethyl]carbamoylbenzenesulfonamide
Canonical SMILES (Daylight)
CSCCNC(=O)NS(=O)(=O)c1cccc(c1)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275245
ChemSpider ID24691119
ChEMBL ID 459023
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:47:08 (hh:mm:ss)

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