3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide

C26H31N5O4S — CID 51347731

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

3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (PubChem CID 51347731) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 51347731
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
• SMILES: CC(C)c1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)ccc12
• InChI: InChI=1S/C26H31N5O4S/c1-17(2)26-23-10-9-21(15-24(23)29-30-26)35-12-11-28-16-25(32)18-5-3-7-20(13-18)31-36(33,34)22-8-4-6-19(27)14-22/h3-10,13-15,17,25,28,31-32H,11-12,16,27H2,1-2H3,(H,29,30)/t25-/m0/s1
• InChIKey: NBUGIDDRMBKQTJ-VWLOTQADSA-N
• XLogP: 3.77
• TPSA: 142.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide (CID 51347731) is 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is CC(C)c1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)ccc12.

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

The InChIKey is NBUGIDDRMBKQTJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-17(2)26-23-10-9-21(15-24(23)29-30-26)35-12-11-28-16-25(32)18-5-3-7-20(13-18)31-36(33,34)22-8-4-6-19(27)14-22/h3-10,13-15,17,25,28,31-32H,11-12,16,27H2,1-2H3,(H,29,30)/t25-/m0/s1.

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

3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.77, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 51347731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).