4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C28H24F6N6O4S2 — CID 43947980

About 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 43947980) has the molecular formula C28H24F6N6O4S2 and a molecular weight of 686.66 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 43947980
• Molecular Formula: C28H24F6N6O4S2
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.12
• IUPAC Name: 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H24F6N6O4S2/c1-39(2)46(43,44)20-12-10-17(11-13-20)25(42)35-15-23-37-38-26(40(23)19-7-5-6-18(14-19)27(29,30)31)45-16-24(41)36-22-9-4-3-8-21(22)28(32,33)34/h3-14H,15-16H2,1-2H3,(H,35,42)(H,36,41)
• InChIKey: CAALLTWTORHBBI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 43947980) is 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is CAALLTWTORHBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6O4S2/c1-39(2)46(43,44)20-12-10-17(11-13-20)25(42)35-15-23-37-38-26(40(23)19-7-5-6-18(14-19)27(29,30)31)45-16-24(41)36-22-9-4-3-8-21(22)28(32,33)34/h3-14H,15-16H2,1-2H3,(H,35,42)(H,36,41).

What are the key properties of 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 686.66 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylsulfamoyl)-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 43947980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).