2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C23H13BrFN3O4S — CID 5105568

About 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 5105568) has the molecular formula C23H13BrFN3O4S and a molecular weight of 526.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 5105568
• Molecular Formula: C23H13BrFN3O4S
• Molecular Weight: 526.34 g/mol
• Exact Mass: 524.98
• IUPAC Name: 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1c(Oc2ccccc2F)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C23H13BrFN3O4S/c24-15-8-10-16(11-9-15)33(30,31)17(14-26)13-18-22(32-20-6-2-1-5-19(20)25)27-21-7-3-4-12-28(21)23(18)29/h1-13H
• InChIKey: NWGJSUKQSQBYSV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.34
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 5105568) is 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is N#CC(=Cc1c(Oc2ccccc2F)nc2ccccn2c1=O)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is NWGJSUKQSQBYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrFN3O4S/c24-15-8-10-16(11-9-15)33(30,31)17(14-26)13-18-22(32-20-6-2-1-5-19(20)25)27-21-7-3-4-12-28(21)23(18)29/h1-13H.

What are the key properties of 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 526.34 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)sulfonyl-3-[2-(2-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 5105568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).