C20H19NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2HZK
FormulaC20H19NO3S
IUPAC InChI Key
UXRSBYYQHJSRHW-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C20H19NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,20-22H,1H3/t20-/m0/s1
IUPAC Name
N-[2-[(S)-hydroxy-phenylmethyl]phenyl]-4-methylbenzenesulfonamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1[C@H](c1ccccc1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801131
ChEMBL ID 1510720
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 Time2:32:03 (hh:mm:ss)

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