N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

C24H30BrFN2O3S — CID 70257726

About N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide

N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 70257726) has the molecular formula C24H30BrFN2O3S and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
• PubChem CID: 70257726
• Molecular Formula: C24H30BrFN2O3S
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.11
• IUPAC Name: N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NCCOc1cc(Br)c2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2
• InChI: InChI=1S/C24H30BrFN2O3S/c1-2-14-32(29,30)28-12-13-31-19-15-21-20(22(25)16-19)8-11-27-23(21)24(9-3-10-24)17-4-6-18(26)7-5-17/h4-7,15-16,23,27-28H,2-3,8-14H2,1H3
• InChIKey: DKPDBPMACRLSMD-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The IUPAC name of N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide (CID 70257726) is N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The canonical SMILES for N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1cc(Br)c2c(c1)C(C1(c3ccc(F)cc3)CCC1)NCC2.

What is the InChIKey of N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

The InChIKey is DKPDBPMACRLSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN2O3S/c1-2-14-32(29,30)28-12-13-31-19-15-21-20(22(25)16-19)8-11-27-23(21)24(9-3-10-24)17-4-6-18(26)7-5-17/h4-7,15-16,23,27-28H,2-3,8-14H2,1H3.

What are the key properties of N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide?

N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 525.48 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-bromo-1-[1-(4-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 70257726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).