N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

C24H29Cl2N5O4S — CID 11678429

About N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 11678429) has the molecular formula C24H29Cl2N5O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
• PubChem CID: 11678429
• Molecular Formula: C24H29Cl2N5O4S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.13
• IUPAC Name: N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3cc(Cl)nc(Cl)c3)CC(C1)O2
• InChI: InChI=1S/C24H29Cl2N5O4S/c1-36(32,33)31(8-9-34-20-4-2-18(12-27)3-5-20)7-6-29-14-21-16-30(17-22(15-29)35-21)13-19-10-23(25)28-24(26)11-19/h2-5,10-11,21-22H,6-9,13-17H2,1H3
• InChIKey: GUPBFRGEWCAFOZ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 99.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
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-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?

The IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 11678429) is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3cc(Cl)nc(Cl)c3)CC(C1)O2.

What is the InChIKey of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?

The InChIKey is GUPBFRGEWCAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O4S/c1-36(32,33)31(8-9-34-20-4-2-18(12-27)3-5-20)7-6-29-14-21-16-30(17-22(15-29)35-21)13-19-10-23(25)28-24(26)11-19/h2-5,10-11,21-22H,6-9,13-17H2,1H3.

What are the key properties of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide has a molecular weight of 554.50 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(2,6-dichloro-4-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 11678429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).