(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

C24H15Cl2N3O4S — CID 1290522

About (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile

(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (PubChem CID 1290522) has the molecular formula C24H15Cl2N3O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• PubChem CID: 1290522
• Molecular Formula: C24H15Cl2N3O4S
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.02
• IUPAC Name: (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
• SMILES: Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3Cl)nc12
• InChI: InChI=1S/C24H15Cl2N3O4S/c1-15-6-5-11-29-22(15)28-23(33-21-10-9-16(25)12-20(21)26)19(24(29)30)13-18(14-27)34(31,32)17-7-3-2-4-8-17/h2-13H,1H3/b18-13+
• InChIKey: UBRBARFDVFZBDC-QGOAFFKASA-N
• XLogP: 5.44
• 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	512.37
LogP ≤ 5	5.44
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 (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile (CID 1290522) is (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(Oc3ccc(Cl)cc3Cl)nc12.

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

The InChIKey is UBRBARFDVFZBDC-QGOAFFKASA-N. The full InChI is InChI=1S/C24H15Cl2N3O4S/c1-15-6-5-11-29-22(15)28-23(33-21-10-9-16(25)12-20(21)26)19(24(29)30)13-18(14-27)34(31,32)17-7-3-2-4-8-17/h2-13H,1H3/b18-13+.

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

(E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile has a molecular weight of 512.37 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(benzenesulfonyl)-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 1290522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).