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

C23H24N6O3S2 — CID 25049065

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

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25049065) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25049065
• Molecular Formula: C23H24N6O3S2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.14
• IUPAC Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: CCCc1ccc(C#N)c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
• InChI: InChI=1S/C23H24N6O3S2/c1-3-4-18-6-5-17(15-24)22(28-18)33-14-12-21(30)27-19-7-9-20(10-8-19)34(31,32)29-23-25-13-11-16(2)26-23/h5-11,13H,3-4,12,14H2,1-2H3,(H,27,30)(H,25,26,29)
• InChIKey: FCFXTXKPQWIJAH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25049065) is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is CCCc1ccc(C#N)c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1.

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

The InChIKey is FCFXTXKPQWIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-3-4-18-6-5-17(15-24)22(28-18)33-14-12-21(30)27-19-7-9-20(10-8-19)34(31,32)29-23-25-13-11-16(2)26-23/h5-11,13H,3-4,12,14H2,1-2H3,(H,27,30)(H,25,26,29).

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

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 496.62 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25049065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).