N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide

C25H28N4O6S — CID 70657356

About N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide

N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide (PubChem CID 70657356) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide
• PubChem CID: 70657356
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide
• SMILES: COc1cccc(S(=O)(=O)Nc2cccc(C(O)CNCCOc3ccc4c(OC)n[nH]c4c3)c2)c1
• InChI: InChI=1S/C25H28N4O6S/c1-33-19-7-4-8-21(14-19)36(31,32)29-18-6-3-5-17(13-18)24(30)16-26-11-12-35-20-9-10-22-23(15-20)27-28-25(22)34-2/h3-10,13-15,24,26,29-30H,11-12,16H2,1-2H3,(H,27,28)
• InChIKey: BRSLYVXXJXZCCD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 134.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.08
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 N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide?

The IUPAC name of N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide (CID 70657356) is N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide.

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

The canonical SMILES for N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2cccc(C(O)CNCCOc3ccc4c(OC)n[nH]c4c3)c2)c1.

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

The InChIKey is BRSLYVXXJXZCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-33-19-7-4-8-21(14-19)36(31,32)29-18-6-3-5-17(13-18)24(30)16-26-11-12-35-20-9-10-22-23(15-20)27-28-25(22)34-2/h3-10,13-15,24,26,29-30H,11-12,16H2,1-2H3,(H,27,28).

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

N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide has a molecular weight of 512.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 70657356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).