5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C14H8F5N5O6S4 — CID 10793062

About 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10793062) has the molecular formula C14H8F5N5O6S4 and a molecular weight of 565.50 g/mol. Its IUPAC name is 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
• PubChem CID: 10793062
• Molecular Formula: C14H8F5N5O6S4
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.93
• IUPAC Name: 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
• SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1
• InChI: InChI=1S/C14H8F5N5O6S4/c15-7-8(16)10(18)12(11(19)9(7)17)34(29,30)23-5-1-3-6(4-2-5)33(27,28)24-13-21-22-14(31-13)32(20,25)26/h1-4,23H,(H,21,24)(H2,20,25,26)
• InChIKey: XGTIAYLYSJBDIA-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 178.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?

The IUPAC name of 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10793062) is 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

What is the SMILES notation for 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?

The canonical SMILES for 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1.

What is the InChIKey of 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?

The InChIKey is XGTIAYLYSJBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5N5O6S4/c15-7-8(16)10(18)12(11(19)9(7)17)34(29,30)23-5-1-3-6(4-2-5)33(27,28)24-13-21-22-14(31-13)32(20,25)26/h1-4,23H,(H,21,24)(H2,20,25,26).

What are the key properties of 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?

5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 565.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10793062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).