C16H20N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EYMK
FormulaC16H20N2O4S
IUPAC InChI Key
YSHLWHAFZWICHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N2O4S/c1-12-5-4-6-13(9-12)7-8-17-23(20,21)14-10-15(16(19)22-3)18(2)11-14/h4-6,9-11,17H,7-8H2,1-3H3
IUPAC Name
methyl 1-methyl-4-[2-(3-methylphenyl)ethylsulfamoyl]pyrrole-2-carboxylate
Common Name
Canonical SMILES (Daylight)
COC(=O)c1cc(cn1C)S(=O)(=O)NCCc1cccc(c1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734350
ChEMBL ID 1703438
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 Time3:59:45 (hh:mm:ss)

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