N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide

C25H23BrN4O4S — CID 155924571

About N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide

N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide (PubChem CID 155924571) has the molecular formula C25H23BrN4O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
• PubChem CID: 155924571
• Molecular Formula: C25H23BrN4O4S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.06
• IUPAC Name: N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)NCCc2ccc(Br)cc2)n1
• InChI: InChI=1S/C25H23BrN4O4S/c1-17-14-20(4-3-11-27)15-18(2)24(17)34-23-10-13-29-25(30-23)35(32,33)16-22(31)28-12-9-19-5-7-21(26)8-6-19/h3-8,10,13-15H,9,12,16H2,1-2H3,(H,28,31)/b4-3+
• InChIKey: JUIYLVCLURIHDO-ONEGZZNKSA-N
• XLogP: 4.32
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
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 N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?

The IUPAC name of N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide (CID 155924571) is N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide.

What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?

The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)NCCc2ccc(Br)cc2)n1.

What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?

The InChIKey is JUIYLVCLURIHDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23BrN4O4S/c1-17-14-20(4-3-11-27)15-18(2)24(17)34-23-10-13-29-25(30-23)35(32,33)16-22(31)28-12-9-19-5-7-21(26)8-6-19/h3-8,10,13-15H,9,12,16H2,1-2H3,(H,28,31)/b4-3+.

What are the key properties of N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide?

N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide has a molecular weight of 555.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-bromophenyl)ethyl]-2-[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide is sourced from PubChem (CID 155924571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).