N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide

C24H28F2N4O4S — CID 11569699

About N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide

N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide (PubChem CID 11569699) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 11569699
• Molecular Formula: C24H28F2N4O4S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide
• SMILES: N#Cc1ccc(OCCN2CC3CN(CCCNS(=O)(=O)c4ccc(F)cc4F)CC(C2)O3)cc1
• InChI: InChI=1S/C24H28F2N4O4S/c25-19-4-7-24(23(26)12-19)35(31,32)28-8-1-9-29-14-21-16-30(17-22(15-29)34-21)10-11-33-20-5-2-18(13-27)3-6-20/h2-7,12,21-22,28H,1,8-11,14-17H2
• InChIKey: PHTHSLUOTRLEHT-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide (CID 11569699) is N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide is N#Cc1ccc(OCCN2CC3CN(CCCNS(=O)(=O)c4ccc(F)cc4F)CC(C2)O3)cc1.

What is the InChIKey of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is PHTHSLUOTRLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c25-19-4-7-24(23(26)12-19)35(31,32)28-8-1-9-29-14-21-16-30(17-22(15-29)34-21)10-11-33-20-5-2-18(13-27)3-6-20/h2-7,12,21-22,28H,1,8-11,14-17H2.

What are the key properties of N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide?

N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 506.58 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 11569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).