N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

C27H23ClF4N6O4S2 — CID 43947972

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 43947972) has the molecular formula C27H23ClF4N6O4S2 and a molecular weight of 671.10 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
• PubChem CID: 43947972
• Molecular Formula: C27H23ClF4N6O4S2
• Molecular Weight: 671.10 g/mol
• Exact Mass: 670.08
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
• SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H23ClF4N6O4S2/c1-37(2)44(41,42)20-10-3-16(4-11-20)25(40)33-14-23-35-36-26(38(23)19-8-6-18(29)7-9-19)43-15-24(39)34-22-13-17(27(30,31)32)5-12-21(22)28/h3-13H,14-15H2,1-2H3,(H,33,40)(H,34,39)
• InChIKey: PXDCUHVETMUGHT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.10
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (CID 43947972) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.

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

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2-c2ccc(F)cc2)cc1.

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

The InChIKey is PXDCUHVETMUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N6O4S2/c1-37(2)44(41,42)20-10-3-16(4-11-20)25(40)33-14-23-35-36-26(38(23)19-8-6-18(29)7-9-19)43-15-24(39)34-22-13-17(27(30,31)32)5-12-21(22)28/h3-13H,14-15H2,1-2H3,(H,33,40)(H,34,39).

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 671.10 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 43947972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).