zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)

C18H16N6O6S2Zn — CID 171040843

IUPACzinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)
SMILESNc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.[Zn+2]
InChIInChI=1S/2C9H8N3O3S.Zn/c2*10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-15-11-9;/h2*1-6H,10H2;/q2*-1;+2
InChIKeyXLFHEWROKWQMAE-UHFFFAOYSA-N
MW541.89 g/mol
LogP3.30
Rot. Bonds6

About zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)

zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide) (PubChem CID 171040843) has the molecular formula C18H16N6O6S2Zn and a molecular weight of 541.89 g/mol. Its IUPAC name is zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide).

Molecular Properties

Compound Namezinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)
PubChem CID171040843
Molecular FormulaC18H16N6O6S2Zn
Molecular Weight541.89 g/mol
Exact Mass539.99
IUPAC Namezinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)
SMILESNc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.[Zn+2]
InChIInChI=1S/2C9H8N3O3S.Zn/c2*10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-15-11-9;/h2*1-6H,10H2;/q2*-1;+2
InChIKeyXLFHEWROKWQMAE-UHFFFAOYSA-N
XLogP3.30
TPSA200.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)?
The IUPAC name of zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide) (CID 171040843) is zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide).
What is the SMILES notation for zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)?
The canonical SMILES for zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide) is Nc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ccon2)cc1.[Zn+2].
What is the InChIKey of zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)?
The InChIKey is XLFHEWROKWQMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8N3O3S.Zn/c2*10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-15-11-9;/h2*1-6H,10H2;/q2*-1;+2.
What are the key properties of zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)?
zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide) has a molecular weight of 541.89 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide) is sourced from PubChem (CID 171040843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).