2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide

C24H24F2N4O4S — CID 51348037

About 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide

2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (PubChem CID 51348037) has the molecular formula C24H24F2N4O4S and a molecular weight of 502.54 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 51348037
• Molecular Formula: C24H24F2N4O4S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• SMILES: Cc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)ccc12
• InChI: InChI=1S/C24H24F2N4O4S/c1-15-20-7-6-19(13-22(20)29-28-15)34-10-9-27-14-23(31)16-3-2-4-18(11-16)30-35(32,33)24-12-17(25)5-8-21(24)26/h2-8,11-13,23,27,30-31H,9-10,14H2,1H3,(H,28,29)/t23-/m0/s1
• InChIKey: XMSXFSKVQRMVMX-QHCPKHFHSA-N
• XLogP: 3.65
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.65
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 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (CID 51348037) is 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is Cc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3)ccc12.

What is the InChIKey of 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is XMSXFSKVQRMVMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F2N4O4S/c1-15-20-7-6-19(13-22(20)29-28-15)34-10-9-27-14-23(31)16-3-2-4-18(11-16)30-35(32,33)24-12-17(25)5-8-21(24)26/h2-8,11-13,23,27,30-31H,9-10,14H2,1H3,(H,28,29)/t23-/m0/s1.

What are the key properties of 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 502.54 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 51348037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).