2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C25H19F6N5O4S — CID 155578495

About 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 155578495) has the molecular formula C25H19F6N5O4S and a molecular weight of 599.51 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 155578495
• Molecular Formula: C25H19F6N5O4S
• Molecular Weight: 599.51 g/mol
• Exact Mass: 599.11
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(NS(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)n2)cc1
• InChI: InChI=1S/C25H19F6N5O4S/c1-39-10-11-40-16-8-6-14(7-9-16)34-25-32-12-17(26)24(35-25)33-13-2-4-15(5-3-13)36-41(37,38)23-21(30)19(28)18(27)20(29)22(23)31/h2-9,12,36H,10-11H2,1H3,(H2,32,33,34,35)
• InChIKey: GTYJGRMQBDNEBK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 155578495) is 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(NS(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)n2)cc1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is GTYJGRMQBDNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O4S/c1-39-10-11-40-16-8-6-14(7-9-16)34-25-32-12-17(26)24(35-25)33-13-2-4-15(5-3-13)36-41(37,38)23-21(30)19(28)18(27)20(29)22(23)31/h2-9,12,36H,10-11H2,1H3,(H2,32,33,34,35).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 599.51 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 155578495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).