4-[(4-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide | C24H22N2O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8DD
FormulaC24H22N2O7S
IUPAC InChI Key
RWRVDPVYYPGYQI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H22N2O7S/c27-13-11-26(12-14-28)34(32,33)16-7-5-15(6-8-16)25-19-9-10-20(29)22-21(19)23(30)17-3-1-2-4-18(17)24(22)31/h1-10,25,27-29H,11-14H2
IUPAC Name
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
Common Name4-[(4-Hydroxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
Canonical SMILES (Daylight)
OCCN(S(=O)(=O)c1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O)CCO
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID302606
ChemSpider ID238889
Visibility Public
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Processing Information

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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 Time0:04:06 (hh:mm:ss)

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