N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide

C22H28ClFN2O3S — CID 57467254

About N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide

N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (PubChem CID 57467254) has the molecular formula C22H28ClFN2O3S and a molecular weight of 455.00 g/mol. Its IUPAC name is N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
• PubChem CID: 57467254
• Molecular Formula: C22H28ClFN2O3S
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.15
• IUPAC Name: N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(F)c(Cl)c1)C(N)CC2
• InChI: InChI=1S/C22H28ClFN2O3S/c1-2-11-30(27,28)26-9-10-29-17-6-4-16-5-8-22(25)19(18(16)14-17)12-15-3-7-21(24)20(23)13-15/h3-4,6-7,13-14,19,22,26H,2,5,8-12,25H2,1H3
• InChIKey: NTBOKHVFGJEWEM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.00
LogP ≤ 5	3.79
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-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?

The IUPAC name of N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide (CID 57467254) is N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?

The canonical SMILES for N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(F)c(Cl)c1)C(N)CC2.

What is the InChIKey of N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?

The InChIKey is NTBOKHVFGJEWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3S/c1-2-11-30(27,28)26-9-10-29-17-6-4-16-5-8-22(25)19(18(16)14-17)12-15-3-7-21(24)20(23)13-15/h3-4,6-7,13-14,19,22,26H,2,5,8-12,25H2,1H3.

What are the key properties of N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide?

N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide has a molecular weight of 455.00 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-amino-8-[(3-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 57467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).