1-[(5-Chloro-2-thienyl)sulfonyl]-4-(ethylsulfonyl)piperazine | C10H15ClN2O4S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XUVI
FormulaC10H15ClN2O4S3
IUPAC InChI Key
SPYNCGCZEHEOFY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15ClN2O4S3/c1-2-19(14,15)12-5-7-13(8-6-12)20(16,17)10-4-3-9(11)18-10/h3-4H,2,5-8H2,1H3
IUPAC Name
1-(5-chlorothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
Common Name1-[(5-Chloro-2-thienyl)sulfonyl]-4-(ethylsulfonyl)piperazine
Canonical SMILES (Daylight)
CCS(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc(Cl)s1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323655
ChemSpider ID4967242
ChEMBL ID 1415003
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:00:13 (hh:mm:ss)

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