2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C24H15BrClN3O4S — CID 4729346

About 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 4729346) has the molecular formula C24H15BrClN3O4S and a molecular weight of 556.83 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 4729346
• Molecular Formula: C24H15BrClN3O4S
• Molecular Weight: 556.83 g/mol
• Exact Mass: 554.97
• IUPAC Name: 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(Br)cc3)c(Oc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C24H15BrClN3O4S/c1-15-3-2-12-29-22(15)28-23(33-18-8-6-17(26)7-9-18)21(24(29)30)13-20(14-27)34(31,32)19-10-4-16(25)5-11-19/h2-13H,1H3
• InChIKey: DGYGUMIYQIMUMK-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 101.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	5.55
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-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 4729346) is 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cccn2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(Br)cc3)c(Oc3ccc(Cl)cc3)nc12.

What is the InChIKey of 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The InChIKey is DGYGUMIYQIMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClN3O4S/c1-15-3-2-12-29-22(15)28-23(33-18-8-6-17(26)7-9-18)21(24(29)30)13-20(14-27)34(31,32)19-10-4-16(25)5-11-19/h2-13H,1H3.

What are the key properties of 2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

2-(4-bromophenyl)sulfonyl-3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 556.83 g/mol, XLogP of 5.55, 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-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4729346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).