acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium

C17H20N2O6PdS — CID 139241988

IUPACacetic acid;4-(benzylideneamino)benzenesulfonamide;palladium
SMILESCC(=O)O.CC(=O)O.NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1.[Pd]
InChIInChI=1S/C13H12N2O2S.2C2H4O2.Pd/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;2*1-2(3)4;/h1-10H,(H2,14,16,17);2*1H3,(H,3,4);/b15-10+;;;
InChIKeyFWIPIXYDQIUXKR-RJQKUYQSSA-N
MW486.84 g/mol
LogP2.26
Rot. Bonds3

About acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium

acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium (PubChem CID 139241988) has the molecular formula C17H20N2O6PdS and a molecular weight of 486.84 g/mol. Its IUPAC name is acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium.

Molecular Properties

Compound Nameacetic acid;4-(benzylideneamino)benzenesulfonamide;palladium
PubChem CID139241988
Molecular FormulaC17H20N2O6PdS
Molecular Weight486.84 g/mol
Exact Mass486.01
IUPAC Nameacetic acid;4-(benzylideneamino)benzenesulfonamide;palladium
SMILESCC(=O)O.CC(=O)O.NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1.[Pd]
InChIInChI=1S/C13H12N2O2S.2C2H4O2.Pd/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;2*1-2(3)4;/h1-10H,(H2,14,16,17);2*1H3,(H,3,4);/b15-10+;;;
InChIKeyFWIPIXYDQIUXKR-RJQKUYQSSA-N
XLogP2.26
TPSA147.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium?
The IUPAC name of acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium (CID 139241988) is acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium.
What is the SMILES notation for acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium?
The canonical SMILES for acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium is CC(=O)O.CC(=O)O.NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1.[Pd].
What is the InChIKey of acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium?
The InChIKey is FWIPIXYDQIUXKR-RJQKUYQSSA-N. The full InChI is InChI=1S/C13H12N2O2S.2C2H4O2.Pd/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;2*1-2(3)4;/h1-10H,(H2,14,16,17);2*1H3,(H,3,4);/b15-10+;;;.
What are the key properties of acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium?
acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium has a molecular weight of 486.84 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(benzylideneamino)benzenesulfonamide;palladium is sourced from PubChem (CID 139241988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).