N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide

C25H26F2N4O4S — CID 70657116

About N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide

N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 70657116) has the molecular formula C25H26F2N4O4S and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 70657116
• Molecular Formula: C25H26F2N4O4S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide
• SMILES: CCc1[nH]nc2cc(OCCNCC(O)c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)ccc12
• InChI: InChI=1S/C25H26F2N4O4S/c1-2-22-20-8-7-19(14-23(20)30-29-22)35-11-10-28-15-24(32)16-4-3-5-18(12-16)31-36(33,34)25-9-6-17(26)13-21(25)27/h3-9,12-14,24,28,31-32H,2,10-11,15H2,1H3,(H,29,30)
• InChIKey: CJLMVYYJPSJUGP-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.91
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-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide (CID 70657116) is N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide is CCc1[nH]nc2cc(OCCNCC(O)c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)ccc12.

What is the InChIKey of N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is CJLMVYYJPSJUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-2-22-20-8-7-19(14-23(20)30-29-22)35-11-10-28-15-24(32)16-4-3-5-18(12-16)31-36(33,34)25-9-6-17(26)13-21(25)27/h3-9,12-14,24,28,31-32H,2,10-11,15H2,1H3,(H,29,30).

What are the key properties of N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide?

N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 516.57 g/mol, XLogP of 3.91, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 70657116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).