4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C23H26FN5O4S3 — CID 23964474

About 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 23964474) has the molecular formula C23H26FN5O4S3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 23964474
• Molecular Formula: C23H26FN5O4S3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.11
• IUPAC Name: 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C23H26FN5O4S3/c1-3-13-29(14-4-2)36(32,33)19-11-5-16(6-12-19)21(31)26-22-27-28-23(35-22)34-15-20(30)25-18-9-7-17(24)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,27,31)
• InChIKey: HREKMCRJYZKITO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 23964474) is 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is HREKMCRJYZKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S3/c1-3-13-29(14-4-2)36(32,33)19-11-5-16(6-12-19)21(31)26-22-27-28-23(35-22)34-15-20(30)25-18-9-7-17(24)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,25,30)(H,26,27,31).

What are the key properties of 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 551.69 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 23964474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).