4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide

C24H28F2N4O4S — CID 68519092

About 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide

4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide (PubChem CID 68519092) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide
• PubChem CID: 68519092
• Molecular Formula: C24H28F2N4O4S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide
• SMILES: N#Cc1ccc(S(=O)(=O)NCCCN2CC3CN(CCOc4c(F)cccc4F)CC(C2)O3)cc1
• InChI: InChI=1S/C24H28F2N4O4S/c25-22-3-1-4-23(26)24(22)33-12-11-30-16-19-14-29(15-20(17-30)34-19)10-2-9-28-35(31,32)21-7-5-18(13-27)6-8-21/h1,3-8,19-20,28H,2,9-12,14-17H2
• InChIKey: AYLNWYLDQWOGNC-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 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide (CID 68519092) is 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCCN2CC3CN(CCOc4c(F)cccc4F)CC(C2)O3)cc1.

What is the InChIKey of 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide?

The InChIKey is AYLNWYLDQWOGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c25-22-3-1-4-23(26)24(22)33-12-11-30-16-19-14-29(15-20(17-30)34-19)10-2-9-28-35(31,32)21-7-5-18(13-27)6-8-21/h1,3-8,19-20,28H,2,9-12,14-17H2.

What are the key properties of 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide?

4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide 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 4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 68519092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).