acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine

C28H30N4O6PdS — CID 44540791

IUPACacetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2ccccn2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.[Pd].c1ccncc1
InChIInChI=1S/C21H21N3O4S.C5H5N.C2H4O2.Pd/c1-21(2,3)15-7-12-18(19-6-4-5-13-22-19)20(14-15)23-29(27,28)17-10-8-16(9-11-17)24(25)26;1-2-4-6-5-3-1;1-2(3)4;/h4-14,23H,1-3H3;1-5H;1H3,(H,3,4);
InChIKeyOENYKGXUIGWNHW-UHFFFAOYSA-N
MW657.06 g/mol
LogP5.93
Rot. Bonds5

About acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine

acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine (PubChem CID 44540791) has the molecular formula C28H30N4O6PdS and a molecular weight of 657.06 g/mol. Its IUPAC name is acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine.

Molecular Properties

Compound Nameacetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine
PubChem CID44540791
Molecular FormulaC28H30N4O6PdS
Molecular Weight657.06 g/mol
Exact Mass656.09
IUPAC Nameacetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2ccccn2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.[Pd].c1ccncc1
InChIInChI=1S/C21H21N3O4S.C5H5N.C2H4O2.Pd/c1-21(2,3)15-7-12-18(19-6-4-5-13-22-19)20(14-15)23-29(27,28)17-10-8-16(9-11-17)24(25)26;1-2-4-6-5-3-1;1-2(3)4;/h4-14,23H,1-3H3;1-5H;1H3,(H,3,4);
InChIKeyOENYKGXUIGWNHW-UHFFFAOYSA-N
XLogP5.93
TPSA152.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.06
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(2-pyridin-2-ylphenyl)benzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540787
N-[2-(4-methyl-2-pyridinyl)phenyl]-4-nitrobenzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540975
N-[3-[(4-nitrophenyl)sulfonylamino]-2-pyridinyl]acetamide
CID 75524313
5-nitro-2-pyridin-2-yl-N-[4-(trifluoromethyl)phenyl]aniline
CID 168986296
2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990
2-[5-tert-butyl-2-(4-tert-butyl-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 155908951
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
N'-(4-nitrophenyl)sulfonylpyridine-2-carbohydrazide
CID 17368436
5-(4-nitrophenyl)-6-pyridin-2-ylpyridine-2-carboxylic acid
CID 141347626

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine?
The IUPAC name of acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine (CID 44540791) is acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine.
What is the SMILES notation for acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine?
The canonical SMILES for acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine is CC(=O)O.CC(C)(C)c1ccc(-c2ccccn2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.[Pd].c1ccncc1.
What is the InChIKey of acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine?
The InChIKey is OENYKGXUIGWNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S.C5H5N.C2H4O2.Pd/c1-21(2,3)15-7-12-18(19-6-4-5-13-22-19)20(14-15)23-29(27,28)17-10-8-16(9-11-17)24(25)26;1-2-4-6-5-3-1;1-2(3)4;/h4-14,23H,1-3H3;1-5H;1H3,(H,3,4);.
What are the key properties of acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine?
acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine has a molecular weight of 657.06 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(5-tert-butyl-2-pyridin-2-ylphenyl)-4-nitrobenzenesulfonamide;palladium;pyridine is sourced from PubChem (CID 44540791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).