C12H21N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3D4B
FormulaC12H21N5O3S
IUPAC InChI Key
CALZSMZYNXWGJI-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C12H21N5O3S/c1-10(18)12-13-5-4-11(14-12)16-6-8-17(9-7-16)21(19,20)15(2)3/h4-5,10,18H,6-9H2,1-3H3/t10-/m1/s1
IUPAC Name
4-[2-(1-hydroxyethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
Common Name
Canonical SMILES (Daylight)
C[C@H]([C]1=[N]=[CH]=CC(=[N]=1)N1CCN(CC1)S(=O)(=O)N(C)C)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402181
ChEMBL ID 90344
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 Time2:06:00 (hh:mm:ss)

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