[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate

C24H19N3O8S — CID 10346209

About [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate

[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate (PubChem CID 10346209) has the molecular formula C24H19N3O8S and a molecular weight of 509.50 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate
• PubChem CID: 10346209
• Molecular Formula: C24H19N3O8S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.09
• IUPAC Name: [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate
• SMILES: Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H19N3O8S/c1-16-22(23(25-35-16)19-7-3-2-4-8-19)18-10-12-21(13-11-18)36(31,32)26-24(28)34-20-9-5-6-17(14-20)15-33-27(29)30/h2-14H,15H2,1H3,(H,26,28)
• InChIKey: XERROHWVTRADMN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 150.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate?

The IUPAC name of [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate (CID 10346209) is [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate.

What is the SMILES notation for [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate?

The canonical SMILES for [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate is Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)NC(=O)Oc2cccc(CO[N+](=O)[O-])c2)cc1.

What is the InChIKey of [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate?

The InChIKey is XERROHWVTRADMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O8S/c1-16-22(23(25-35-16)19-7-3-2-4-8-19)18-10-12-21(13-11-18)36(31,32)26-24(28)34-20-9-5-6-17(14-20)15-33-27(29)30/h2-14H,15H2,1H3,(H,26,28).

What are the key properties of [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate?

[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate has a molecular weight of 509.50 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 10346209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).