5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide

C24H22F5N5O4S — CID 70657296

About 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide

5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (PubChem CID 70657296) has the molecular formula C24H22F5N5O4S and a molecular weight of 571.53 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 70657296
• Molecular Formula: C24H22F5N5O4S
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.13
• IUPAC Name: 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• SMILES: Nc1ccc(F)c(S(=O)(=O)Nc2cc(C(O)CNCCOc3ccc4c(C(F)(F)F)[nH]nc4c3)ccc2F)c1
• InChI: InChI=1S/C24H22F5N5O4S/c25-17-5-1-13(9-20(17)34-39(36,37)22-10-14(30)2-6-18(22)26)21(35)12-31-7-8-38-15-3-4-16-19(11-15)32-33-23(16)24(27,28)29/h1-6,9-11,21,31,34-35H,7-8,12,30H2,(H,32,33)
• InChIKey: ITBIVOLVAYDIMJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 142.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (CID 70657296) is 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is Nc1ccc(F)c(S(=O)(=O)Nc2cc(C(O)CNCCOc3ccc4c(C(F)(F)F)[nH]nc4c3)ccc2F)c1.

What is the InChIKey of 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is ITBIVOLVAYDIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O4S/c25-17-5-1-13(9-20(17)34-39(36,37)22-10-14(30)2-6-18(22)26)21(35)12-31-7-8-38-15-3-4-16-19(11-15)32-33-23(16)24(27,28)29/h1-6,9-11,21,31,34-35H,7-8,12,30H2,(H,32,33).

What are the key properties of 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 571.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluoro-N-[2-fluoro-5-[1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70657296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).