C18H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YP6Z
FormulaC18H18N2O3S
IUPAC InChI Key
MRVHCEIVWHZZIA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O3S/c1-3-14-4-8-16(9-5-14)20-24(21,22)17-10-6-15(7-11-17)18-12-13(2)19-23-18/h4-12,20H,3H2,1-2H3
IUPAC Name
N-(4-ethylphenyl)-4-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
CCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1onc(c1)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575507
ChEMBL ID 1375629
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:14:30 (hh:mm:ss)

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