2-Chloro-5-[(1R)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide | C14H11ClN2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6QW8
FormulaC14H11ClN2O4S
IUPAC InChI Key
JIVPVXMEBJLZRO-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m1/s1
IUPAC Name
2-chloro-5-[(1R)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide
Common Name2-Chloro-5-[(1R)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzenesulfonamide
Canonical SMILES (Daylight)
O=C1N[C@@](c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID236789
ChemSpider ID581051
ChEMBL ID 255014
Clinical Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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