C16H15N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OLKN
FormulaC16H15N2O5S
IUPAC InChI Key
LROUMXQOESHYQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O5S/c19-15(10-12-4-2-1-3-5-12)18-13-6-8-14(9-7-13)24(22,23)17-11-16(20)21/h1-9,17H,10-11H2,(H,18,19)(H,20,21)
IUPAC Name
2-[[4-[(2-phenylacetyl)amino]phenyl]sulfonylamino]acetic acid
Common Name
Canonical SMILES (Daylight)
O=C(Cc1ccccc1)Nc1ccc(cc1)S(=O)(=O)NCC(=O)O
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164132
ChEMBL ID 40588
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:58:37 (hh:mm:ss)

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