N-[(Phenylsulfonyl)methyl]benzamide | C14H13NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NG8W
FormulaC14H13NO3S
IUPAC InChI Key
XHBAKLWXJLCMGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13NO3S/c16-14(12-7-3-1-4-8-12)15-11-19(17,18)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)
IUPAC Name
N-(phenylsulfonylmethyl)benzamide
Common NameN-[(Phenylsulfonyl)methyl]benzamide
Canonical SMILES (Daylight)
O=C(c1ccccc1)NCS(=O)(=O)c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID209120
ChemSpider ID687844
ChEMBL ID 1393238
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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