2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

C33H27N5O4S2 — CID 25048922

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25048922) has the molecular formula C33H27N5O4S2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 25048922
• Molecular Formula: C33H27N5O4S2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.15
• IUPAC Name: 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2C#N)cc1
• InChI: InChI=1S/C33H27N5O4S2/c1-22(32(39)36-25-13-17-27(18-14-25)44(40,41)38-31-10-6-7-19-35-31)43-33-29(21-34)28(23-11-15-26(42-2)16-12-23)20-30(37-33)24-8-4-3-5-9-24/h3-20,22H,1-2H3,(H,35,38)(H,36,39)
• InChIKey: XHEYAABZXFONSB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide (CID 25048922) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?

The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is COc1ccc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2C#N)cc1.

What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?

The InChIKey is XHEYAABZXFONSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O4S2/c1-22(32(39)36-25-13-17-27(18-14-25)44(40,41)38-31-10-6-7-19-35-31)43-33-29(21-34)28(23-11-15-26(42-2)16-12-23)20-30(37-33)24-8-4-3-5-9-24/h3-20,22H,1-2H3,(H,35,38)(H,36,39).

What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide?

2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 621.74 g/mol, XLogP of 6.61, 10 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-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25048922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).