4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C22H22F3N5O5S3 — CID 44956569

About 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44956569) has the molecular formula C22H22F3N5O5S3 and a molecular weight of 589.64 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44956569
• Molecular Formula: C22H22F3N5O5S3
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.07
• IUPAC Name: 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1
• InChI: InChI=1S/C22H22F3N5O5S3/c1-3-30(4-2)38(33,34)17-11-5-14(6-12-17)19(32)27-20-28-29-21(37-20)36-13-18(31)26-15-7-9-16(10-8-15)35-22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,31)(H,27,28,32)
• InChIKey: DVILUPUJPHAHPL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 44956569) is 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)s2)cc1.

What is the InChIKey of 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is DVILUPUJPHAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5S3/c1-3-30(4-2)38(33,34)17-11-5-14(6-12-17)19(32)27-20-28-29-21(37-20)36-13-18(31)26-15-7-9-16(10-8-15)35-22(23,24)25/h5-12H,3-4,13H2,1-2H3,(H,26,31)(H,27,28,32).

What are the key properties of 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 589.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44956569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).