(3aR)-7-Chloro-9-(3-furyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine5,5-dioxide | C14H13ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)14U3
FormulaC14H13ClN2O3S
IUPAC InChI Key
BLIOCPNQRANENQ-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C14H13ClN2O3S/c15-10-6-11(9-3-5-20-8-9)14-12(7-10)21(18,19)16-13-2-1-4-17(13)14/h3,5-8,13,16H,1-2,4H2/t13-/m0/s1
IUPAC Name
Common Name(3aR)-7-Chloro-9-(3-furyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine5,5-dioxide
Canonical SMILES (Daylight)
Clc1cc(c2cocc2)c2c(c1)S(=O)(=O)N[C@H]1N2CCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298967
ChemSpider ID58114890
ChEMBL ID 3326076
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 Time1 day, 22:06:13 (hh:mm:ss)

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