C17H19BrN2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6SQ3
FormulaC17H19BrN2O4S
IUPAC InChI Key
VHCRBJFCQRNNFG-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C17H19BrN2O4S/c1-11(2)16(17(21)19-22)20-25(23,24)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,20,22H,1-2H3,(H,19,21)/t16-/m1/s1
IUPAC Name
(2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@@H](C(C)C)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Br
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769067
ChEMBL ID 433262
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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Current Processing StateCompleted
Total Processing Time3:34:00 (hh:mm:ss)

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