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

C26H22N6O3S2 — CID 25045521

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

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25045521) has the molecular formula C26H22N6O3S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25045521
• Molecular Formula: C26H22N6O3S2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.12
• IUPAC Name: 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(-c4ccccc4)ccc3C#N)cc2)n1
• InChI: InChI=1S/C26H22N6O3S2/c1-18-13-15-28-26(29-18)32-37(34,35)22-10-8-21(9-11-22)30-24(33)14-16-36-25-20(17-27)7-12-23(31-25)19-5-3-2-4-6-19/h2-13,15H,14,16H2,1H3,(H,30,33)(H,28,29,32)
• InChIKey: NVOWLVLZSKPKMH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25045521) is 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(-c4ccccc4)ccc3C#N)cc2)n1.

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

The InChIKey is NVOWLVLZSKPKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S2/c1-18-13-15-28-26(29-18)32-37(34,35)22-10-8-21(9-11-22)30-24(33)14-16-36-25-20(17-27)7-12-23(31-25)19-5-3-2-4-6-19/h2-13,15H,14,16H2,1H3,(H,30,33)(H,28,29,32).

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

3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 530.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25045521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).