C21H20N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NB2Y
FormulaC21H20N2O4S
IUPAC InChI Key
UPCAIRKRFXQRRM-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C21H20N2O4S/c24-21(22-25)20(15-16-7-3-1-4-8-16)23-28(26,27)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,23,25H,15H2,(H,22,24)/t20-/m1/s1
IUPAC Name
(2R)-N-hydroxy-3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanamide
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)c1ccccc1)Cc1ccccc1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048728
ChEMBL ID 346118
Visibility Public
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1H NMR Spectrum

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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 Time4:39:22 (hh:mm:ss)

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