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

C26H21ClN6O3S2 — CID 25047429

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

3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 25047429) has the molecular formula C26H21ClN6O3S2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• PubChem CID: 25047429
• Molecular Formula: C26H21ClN6O3S2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.08
• IUPAC Name: 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(-c4ccc(Cl)cc4)ccc3C#N)cc2)n1
• InChI: InChI=1S/C26H21ClN6O3S2/c1-17-12-14-29-26(30-17)33-38(35,36)22-9-7-21(8-10-22)31-24(34)13-15-37-25-19(16-28)4-11-23(32-25)18-2-5-20(27)6-3-18/h2-12,14H,13,15H2,1H3,(H,31,34)(H,29,30,33)
• InChIKey: AQIRXHJIFCHIOD-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide (CID 25047429) is 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide.

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

The canonical SMILES for 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nc(-c4ccc(Cl)cc4)ccc3C#N)cc2)n1.

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

The InChIKey is AQIRXHJIFCHIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3S2/c1-17-12-14-29-26(30-17)33-38(35,36)22-9-7-21(8-10-22)31-24(34)13-15-37-25-19(16-28)4-11-23(32-25)18-2-5-20(27)6-3-18/h2-12,14H,13,15H2,1H3,(H,31,34)(H,29,30,33).

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

3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 565.08 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 25047429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).