2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C25H25ClFN3O4S — CID 158559659

About 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 158559659) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 158559659
• Molecular Formula: C25H25ClFN3O4S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C25H25ClFN3O4S/c1-25(2,19-12-17(14-28)24(22(27)13-19)33-11-9-26)18-4-6-21(7-5-18)34-15-20-8-10-29-23(30-20)16-35(3,31)32/h4-8,10,12-13H,9,11,15-16H2,1-3H3
• InChIKey: HQSMRQAWESBLKI-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 102.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 158559659) is 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(C#N)c1.

What is the InChIKey of 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is HQSMRQAWESBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-25(2,19-12-17(14-28)24(22(27)13-19)33-11-9-26)18-4-6-21(7-5-18)34-15-20-8-10-29-23(30-20)16-35(3,31)32/h4-8,10,12-13H,9,11,15-16H2,1-3H3.

What are the key properties of 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 518.01 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloroethoxy)-3-fluoro-5-[2-[4-[[2-(methylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 158559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).