2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C32H26N6O3S2 — CID 25045791

About 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 25045791) has the molecular formula C32H26N6O3S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 25045791
• Molecular Formula: C32H26N6O3S2
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.15
• IUPAC Name: 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2C#N)cc1
• InChI: InChI=1S/C32H26N6O3S2/c1-21-8-10-23(11-9-21)27-18-29(24-6-4-3-5-7-24)37-31(28(27)19-33)42-20-30(39)36-25-12-14-26(15-13-25)43(40,41)38-32-34-17-16-22(2)35-32/h3-18H,20H2,1-2H3,(H,36,39)(H,34,35,38)
• InChIKey: CVSJRHGWZFNJRY-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 25045791) is 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c2C#N)cc1.

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

The InChIKey is CVSJRHGWZFNJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O3S2/c1-21-8-10-23(11-9-21)27-18-29(24-6-4-3-5-7-24)37-31(28(27)19-33)42-20-30(39)36-25-12-14-26(15-13-25)43(40,41)38-32-34-17-16-22(2)35-32/h3-18H,20H2,1-2H3,(H,36,39)(H,34,35,38).

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

2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 606.73 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 25045791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).