C17H19BrN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ABJI
FormulaC17H19BrN2O3S
IUPAC InChI Key
SNSHZDLMYABSGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19BrN2O3S/c1-20(24(22,23)16-9-7-15(18)8-10-16)13-17(21)19-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,21)
IUPAC Name
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CN(S(=O)(=O)c1ccc(cc1)Br)C)NCCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734373
ChEMBL ID 1703978
Visibility Public
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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 Time2:28:01 (hh:mm:ss)

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