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

C12H8F9N5O6S4 — CID 10651479

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

5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10651479) has the molecular formula C12H8F9N5O6S4 and a molecular weight of 617.48 g/mol. Its IUPAC name is 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
• PubChem CID: 10651479
• Molecular Formula: C12H8F9N5O6S4
• Molecular Weight: 617.48 g/mol
• Exact Mass: 616.92
• IUPAC Name: 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
• SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
• InChI: InChI=1S/C12H8F9N5O6S4/c13-9(14,11(17,18)19)10(15,16)12(20,21)36(31,32)25-5-1-3-6(4-2-5)35(29,30)26-7-23-24-8(33-7)34(22,27)28/h1-4,25H,(H,23,26)(H2,22,27,28)
• InChIKey: OHRYCEHSEHQRKH-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 178.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10651479) is 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

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

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

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

The InChIKey is OHRYCEHSEHQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F9N5O6S4/c13-9(14,11(17,18)19)10(15,16)12(20,21)36(31,32)25-5-1-3-6(4-2-5)35(29,30)26-7-23-24-8(33-7)34(22,27)28/h1-4,25H,(H,23,26)(H2,22,27,28).

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

5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 617.48 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10651479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).