[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

C25H25FN2O8S — CID 87188043

About [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (PubChem CID 87188043) has the molecular formula C25H25FN2O8S and a molecular weight of 532.55 g/mol. Its IUPAC name is [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
• PubChem CID: 87188043
• Molecular Formula: C25H25FN2O8S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.13
• IUPAC Name: [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
• SMILES: COCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2OC(=O)NO
• InChI: InChI=1S/C25H25FN2O8S/c1-33-14-15-34-21-8-11-23-17(16-21)12-13-28(24(23)36-25(29)27-30)37(31,32)22-9-6-20(7-10-22)35-19-4-2-18(26)3-5-19/h2-11,16,24,30H,12-15H2,1H3,(H,27,29)
• InChIKey: NNKFOXPVCBRPDP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?

The IUPAC name of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (CID 87188043) is [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.

What is the SMILES notation for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?

The canonical SMILES for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is COCCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2OC(=O)NO.

What is the InChIKey of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?

The InChIKey is NNKFOXPVCBRPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O8S/c1-33-14-15-34-21-8-11-23-17(16-21)12-13-28(24(23)36-25(29)27-30)37(31,32)22-9-6-20(7-10-22)35-19-4-2-18(26)3-5-19/h2-11,16,24,30H,12-15H2,1H3,(H,27,29).

What are the key properties of [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?

[2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate has a molecular weight of 532.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is sourced from PubChem (CID 87188043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).