N-Hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-D-serinamide | C10H14N2O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q15Q
FormulaC10H14N2O6S
IUPAC InChI Key
PCRITYAGTCCZEK-SECBINFHSA-N
IUPAC InChI
InChI=1S/C10H14N2O6S/c1-18-7-2-4-8(5-3-7)19(16,17)12-9(6-13)10(14)11-15/h2-5,9,12-13,15H,6H2,1H3,(H,11,14)/t9-/m1/s1
IUPAC Name
Common NameN-Hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-D-serinamide
Canonical SMILES (Daylight)
OC[C@H](C(=O)NO)NS(=O)(=O)c1ccc(cc1)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249479
ChemSpider ID26379370
ChEMBL ID 1632639
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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Data

Current Processing StateCompleted
Total Processing Time21:29:33 (hh:mm:ss)

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