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

C25H22F6N4O4S — CID 88850759

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

N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 88850759) has the molecular formula C25H22F6N4O4S and a molecular weight of 588.53 g/mol. Its IUPAC name is N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 88850759
• Molecular Formula: C25H22F6N4O4S
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.13
• IUPAC Name: N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)[nH]nc3c2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F6N4O4S/c26-24(27,28)16-4-2-6-19(12-16)40(37,38)35-17-5-1-3-15(11-17)22(36)14-32-9-10-39-18-7-8-20-21(13-18)33-34-23(20)25(29,30)31/h1-8,11-13,22,32,35-36H,9-10,14H2,(H,33,34)/t22-/m0/s1
• InChIKey: UZQSBEOKWUSXHQ-QFIPXVFZSA-N
• XLogP: 5.10
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 88850759) is N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)[nH]nc3c2)c1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is UZQSBEOKWUSXHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F6N4O4S/c26-24(27,28)16-4-2-6-19(12-16)40(37,38)35-17-5-1-3-15(11-17)22(36)14-32-9-10-39-18-7-8-20-21(13-18)33-34-23(20)25(29,30)31/h1-8,11-13,22,32,35-36H,9-10,14H2,(H,33,34)/t22-/m0/s1.

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

N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 588.53 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 88850759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).