C15H20BrNO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9H0X
FormulaC15H20BrNO5S
IUPAC InChI Key
VIPVAMSSKMRIBS-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H20BrNO5S/c1-3-22-15(18)11-5-4-8-17(10-11)23(19,20)12-6-7-13(16)14(9-12)21-2/h6-7,9,11H,3-5,8,10H2,1-2H3/t11-/m0/s1
IUPAC Name
ethyl (3S)-1-(4-bromo-3-methoxyphenyl)sulfonylpiperidine-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(c(c1)OC)Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727229
ChEMBL ID 1494208
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:15:21 (hh:mm:ss)

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