C15H21BrN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L3WR
FormulaC15H21BrN2O3S
IUPAC InChI Key
NMTVZLQCSLQNER-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H21BrN2O3S/c1-2-9-17-15(19)12-7-10-18(11-8-12)22(20,21)14-5-3-13(16)4-6-14/h3-6,12H,2,7-11H2,1H3,(H,17,19)
IUPAC Name
1-(4-bromophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727227
ChEMBL ID 1494040
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 Time1:16:02 (hh:mm:ss)

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