2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

C27H23F3N4O5S2 — CID 43876564

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 43876564) has the molecular formula C27H23F3N4O5S2 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 43876564
• Molecular Formula: C27H23F3N4O5S2
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.11
• IUPAC Name: 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H23F3N4O5S2/c1-19-8-12-24(13-9-19)41(38,39)34(22-6-4-5-20(17-22)27(28,29)30)18-26(35)32-21-10-14-23(15-11-21)40(36,37)33-25-7-2-3-16-31-25/h2-17H,18H2,1H3,(H,31,33)(H,32,35)
• InChIKey: DPNCNFVBXWSYHG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide (CID 43876564) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is DPNCNFVBXWSYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5S2/c1-19-8-12-24(13-9-19)41(38,39)34(22-6-4-5-20(17-22)27(28,29)30)18-26(35)32-21-10-14-23(15-11-21)40(36,37)33-25-7-2-3-16-31-25/h2-17H,18H2,1H3,(H,31,33)(H,32,35).

What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide?

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 604.63 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 43876564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).