2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C25H20N6O3S2 — CID 25049160

About 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25049160) has the molecular formula C25H20N6O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 25049160
• Molecular Formula: C25H20N6O3S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• SMILES: Cc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1
• InChI: InChI=1S/C25H20N6O3S2/c1-17-3-5-18(6-4-17)22-12-7-19(15-26)24(30-22)35-16-23(32)29-20-8-10-21(11-9-20)36(33,34)31-25-27-13-2-14-28-25/h2-14H,16H2,1H3,(H,29,32)(H,27,28,31)
• InChIKey: MTMAWIAZCDLGGM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 25049160) is 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is Cc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1.

What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is MTMAWIAZCDLGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S2/c1-17-3-5-18(6-4-17)22-12-7-19(15-26)24(30-22)35-16-23(32)29-20-8-10-21(11-9-20)36(33,34)31-25-27-13-2-14-28-25/h2-14H,16H2,1H3,(H,29,32)(H,27,28,31).

What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 516.61 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).