N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide

C24H30ClN5O4S — CID 90934189

About N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide

N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide (PubChem CID 90934189) has the molecular formula C24H30ClN5O4S and a molecular weight of 520.06 g/mol. Its IUPAC name is N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide
• PubChem CID: 90934189
• Molecular Formula: C24H30ClN5O4S
• Molecular Weight: 520.06 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCC12CNCC(CN(Cc3cccnc3Cl)C1)O2
• InChI: InChI=1S/C24H30ClN5O4S/c1-35(31,32)30(11-12-33-21-6-4-19(13-26)5-7-21)10-8-24-17-27-14-22(34-24)16-29(18-24)15-20-3-2-9-28-23(20)25/h2-7,9,22,27H,8,10-12,14-18H2,1H3
• InChIKey: RFOIKZGLEHBMEG-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.06
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?

The IUPAC name of N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide (CID 90934189) is N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide is CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCC12CNCC(CN(Cc3cccnc3Cl)C1)O2.

What is the InChIKey of N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?

The InChIKey is RFOIKZGLEHBMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-35(31,32)30(11-12-33-21-6-4-19(13-26)5-7-21)10-8-24-17-27-14-22(34-24)16-29(18-24)15-20-3-2-9-28-23(20)25/h2-7,9,22,27H,8,10-12,14-18H2,1H3.

What are the key properties of N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?

N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide has a molecular weight of 520.06 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-1-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 90934189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).