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

C24H25BrN4O4S — CID 70657373

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

3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (PubChem CID 70657373) has the molecular formula C24H25BrN4O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 70657373
• Molecular Formula: C24H25BrN4O4S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.08
• IUPAC Name: 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• SMILES: Cc1[nH]nc2cc(OCCNCC(O)c3cccc(NS(=O)(=O)c4cccc(Br)c4)c3)ccc12
• InChI: InChI=1S/C24H25BrN4O4S/c1-16-22-9-8-20(14-23(22)28-27-16)33-11-10-26-15-24(30)17-4-2-6-19(12-17)29-34(31,32)21-7-3-5-18(25)13-21/h2-9,12-14,24,26,29-30H,10-11,15H2,1H3,(H,27,28)
• InChIKey: GUJQVNJCCVQNHV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	4.14
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 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (CID 70657373) is 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is Cc1[nH]nc2cc(OCCNCC(O)c3cccc(NS(=O)(=O)c4cccc(Br)c4)c3)ccc12.

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

The InChIKey is GUJQVNJCCVQNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4S/c1-16-22-9-8-20(14-23(22)28-27-16)33-11-10-26-15-24(30)17-4-2-6-19(12-17)29-34(31,32)21-7-3-5-18(25)13-21/h2-9,12-14,24,26,29-30H,10-11,15H2,1H3,(H,27,28).

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

3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 545.46 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70657373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).