3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide

C25H24F4N4O6S — CID 70657537

About 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide

3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide (PubChem CID 70657537) has the molecular formula C25H24F4N4O6S and a molecular weight of 584.55 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide
• PubChem CID: 70657537
• Molecular Formula: C25H24F4N4O6S
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.14
• IUPAC Name: 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc([C@@H](O)CNCCOc2ccc3c(OC(F)F)n[nH]c3c2)c1)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C25H24F4N4O6S/c26-24(27)38-18-5-2-6-19(12-18)40(35,36)33-16-4-1-3-15(11-16)22(34)14-30-9-10-37-17-7-8-20-21(13-17)31-32-23(20)39-25(28)29/h1-8,11-13,22,24-25,30,33-34H,9-10,14H2,(H,31,32)/t22-/m0/s1
• InChIKey: MHDIRBCWRJFWOS-QFIPXVFZSA-N
• XLogP: 4.27
• TPSA: 134.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide (CID 70657537) is 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc([C@@H](O)CNCCOc2ccc3c(OC(F)F)n[nH]c3c2)c1)c1cccc(OC(F)F)c1.

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

The InChIKey is MHDIRBCWRJFWOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F4N4O6S/c26-24(27)38-18-5-2-6-19(12-18)40(35,36)33-16-4-1-3-15(11-16)22(34)14-30-9-10-37-17-7-8-20-21(13-17)31-32-23(20)39-25(28)29/h1-8,11-13,22,24-25,30,33-34H,9-10,14H2,(H,31,32)/t22-/m0/s1.

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

3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide has a molecular weight of 584.55 g/mol, XLogP of 4.27, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70657537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).