C17H18N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PEKG
FormulaC17H18N2O4S2
IUPAC InChI Key
SXGPNCHPNUTKSZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N2O4S2/c1-3-24-16-7-5-4-6-15(16)17(21)18-13-8-10-14(11-9-13)25(22,23)19-12(2)20/h4-11H,3H2,1-2H3,(H,18,21)(H,19,20)
IUPAC Name
N-[4-(acetylsulfamoyl)phenyl]-2-ethylsulfanylbenzamide
Common Name
Canonical SMILES (Daylight)
CCSc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719548
ChEMBL ID 1332514
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:34:22 (hh:mm:ss)

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