C18H18N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4OAG
FormulaC18H18N2O5S
IUPAC InChI Key
KIRNKTWGGFYLSU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O5S/c1-20-15-8-7-14(11-16(15)25-18(20)22)26(23,24)10-9-17(21)19-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,19,21)
IUPAC Name
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(phenylmethyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)NCc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805228
ChEMBL ID 1595463
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:03:06 (hh:mm:ss)

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