N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide

C28H33F2N3O2S — CID 59323034

About N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide

N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 59323034) has the molecular formula C28H33F2N3O2S and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide
• PubChem CID: 59323034
• Molecular Formula: C28H33F2N3O2S
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1
• InChI: InChI=1S/C28H33F2N3O2S/c1-20(2)36(34,35)32-27-5-3-4-22(14-27)18-31-12-13-33-19-23-8-11-26(30)16-24(23)17-28(33)15-21-6-9-25(29)10-7-21/h3-11,14,16,20,28,31-32H,12-13,15,17-19H2,1-2H3
• InChIKey: RYQRJBHCZOJTFZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.87
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-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide (CID 59323034) is N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1.

What is the InChIKey of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide?

The InChIKey is RYQRJBHCZOJTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O2S/c1-20(2)36(34,35)32-27-5-3-4-22(14-27)18-31-12-13-33-19-23-8-11-26(30)16-24(23)17-28(33)15-21-6-9-25(29)10-7-21/h3-11,14,16,20,28,31-32H,12-13,15,17-19H2,1-2H3.

What are the key properties of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide?

N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 513.65 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59323034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).