2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C23H22N6O3S2 — CID 25036382

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 25036382) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 25036382
• Molecular Formula: C23H22N6O3S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)n1
• InChI: InChI=1S/C23H22N6O3S2/c1-15-10-11-25-23(26-15)29-34(31,32)19-8-6-18(7-9-19)27-21(30)14-33-22-17(13-24)12-16-4-2-3-5-20(16)28-22/h6-12H,2-5,14H2,1H3,(H,27,30)(H,25,26,29)
• InChIKey: YDBRNMQQAAKGRN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 25036382) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)n1.

What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is YDBRNMQQAAKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-15-10-11-25-23(26-15)29-34(31,32)19-8-6-18(7-9-19)27-21(30)14-33-22-17(13-24)12-16-4-2-3-5-20(16)28-22/h6-12H,2-5,14H2,1H3,(H,27,30)(H,25,26,29).

What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 494.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 25036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).