2-(4-azidophenyl)sulfonylisoindole-1,3-dione

C14H8N4O4S — CID 163854414

IUPAC2-(4-azidophenyl)sulfonylisoindole-1,3-dione
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C14H8N4O4S/c15-17-16-9-5-7-10(8-6-9)23(21,22)18-13(19)11-3-1-2-4-12(11)14(18)20/h1-8H
InChIKeyOXBZVKXUUNIUAI-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.61
Rot. Bonds3

About 2-(4-azidophenyl)sulfonylisoindole-1,3-dione

2-(4-azidophenyl)sulfonylisoindole-1,3-dione (PubChem CID 163854414) has the molecular formula C14H8N4O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-(4-azidophenyl)sulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-azidophenyl)sulfonylisoindole-1,3-dione
PubChem CID163854414
Molecular FormulaC14H8N4O4S
Molecular Weight328.31 g/mol
Exact Mass328.03
IUPAC Name2-(4-azidophenyl)sulfonylisoindole-1,3-dione
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C14H8N4O4S/c15-17-16-9-5-7-10(8-6-9)23(21,22)18-13(19)11-3-1-2-4-12(11)14(18)20/h1-8H
InChIKeyOXBZVKXUUNIUAI-UHFFFAOYSA-N
XLogP2.61
TPSA120.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidophenyl)sulfonylisoindole-1,3-dione?
The IUPAC name of 2-(4-azidophenyl)sulfonylisoindole-1,3-dione (CID 163854414) is 2-(4-azidophenyl)sulfonylisoindole-1,3-dione.
What is the SMILES notation for 2-(4-azidophenyl)sulfonylisoindole-1,3-dione?
The canonical SMILES for 2-(4-azidophenyl)sulfonylisoindole-1,3-dione is [N-]=[N+]=Nc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-azidophenyl)sulfonylisoindole-1,3-dione?
The InChIKey is OXBZVKXUUNIUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O4S/c15-17-16-9-5-7-10(8-6-9)23(21,22)18-13(19)11-3-1-2-4-12(11)14(18)20/h1-8H.
What are the key properties of 2-(4-azidophenyl)sulfonylisoindole-1,3-dione?
2-(4-azidophenyl)sulfonylisoindole-1,3-dione has a molecular weight of 328.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidophenyl)sulfonylisoindole-1,3-dione is sourced from PubChem (CID 163854414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).