C20H22N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4KBS
FormulaC20H22N3O2S
IUPAC InChI Key
WTCJOJIZYODKHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22N3O2S/c1-14-20(15-9-11-21-12-10-15)18-13-16(7-8-19(18)22-14)23-26(24,25)17-5-3-2-4-6-17/h2-9,13,22-23H,10-12,21H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1[nH]c2c(c1C1=CC[NH2]CC1)cc(cc2)NS(=O)(=O)c1ccccc1
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2022338
ChEMBL ID 2376485
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:56:25 (hh:mm:ss)

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