C18H16N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U39D
FormulaC18H16N4O4S
IUPAC InChI Key
ZTMVDRLFXGUJLE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16N4O4S/c1-9-10(2)14-15(16(20)13(9)7-19)18(24)22(17(14)23)8-11-3-5-12(6-4-11)27(21,25)26/h3-6H,8,20H2,1-2H3,(H2,21,25,26)
IUPAC Name
4-[(4-amino-5-cyano-6,7-dimethyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
N#Cc1c(N)c2C(=O)N(C(=O)c2c(c1C)C)Cc1ccc(cc1)S(=O)(=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741520
ChEMBL ID 1974595
Visibility Public
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NMR Parameters

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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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time2:17:58 (hh:mm:ss)

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