2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C24H24F2N6O3S2 — CID 16728208

About 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 16728208) has the molecular formula C24H24F2N6O3S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
• PubChem CID: 16728208
• Molecular Formula: C24H24F2N6O3S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
• SMILES: Cc1ccc2c(C)cc(C)c(-n3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4C)nnc3C(F)F)c2n1
• InChI: InChI=1S/C24H24F2N6O3S2/c1-12-9-14(3)21(20-17(12)7-5-15(4)28-20)32-23(22(25)26)30-31-24(32)36-11-19(33)29-18-8-6-16(10-13(18)2)37(27,34)35/h5-10,22H,11H2,1-4H3,(H,29,33)(H2,27,34,35)
• InChIKey: KJGBDOGTWMSYCR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 16728208) is 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is Cc1ccc2c(C)cc(C)c(-n3c(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4C)nnc3C(F)F)c2n1.

What is the InChIKey of 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

The InChIKey is KJGBDOGTWMSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3S2/c1-12-9-14(3)21(20-17(12)7-5-15(4)28-20)32-23(22(25)26)30-31-24(32)36-11-19(33)29-18-8-6-16(10-13(18)2)37(27,34)35/h5-10,22H,11H2,1-4H3,(H,29,33)(H2,27,34,35).

What are the key properties of 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide?

2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 546.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(difluoromethyl)-4-(2,5,7-trimethylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).