N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

C24H28ClFN4O4S — CID 69366961

About N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide

N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (PubChem CID 69366961) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
• PubChem CID: 69366961
• Molecular Formula: C24H28ClFN4O4S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(C=CC(=O)N2C3CNCC2CN(Cc2ccc(F)cc2)C3)c(NS(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C24H28ClFN4O4S/c1-34-23-9-17(22(10-21(23)25)28-35(2,32)33)5-8-24(31)30-19-11-27-12-20(30)15-29(14-19)13-16-3-6-18(26)7-4-16/h3-10,19-20,27-28H,11-15H2,1-2H3
• InChIKey: JLIWWBAXCQEOBT-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide (CID 69366961) is N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is COc1cc(C=CC(=O)N2C3CNCC2CN(Cc2ccc(F)cc2)C3)c(NS(C)(=O)=O)cc1Cl.

What is the InChIKey of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

The InChIKey is JLIWWBAXCQEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O4S/c1-34-23-9-17(22(10-21(23)25)28-35(2,32)33)5-8-24(31)30-19-11-27-12-20(30)15-29(14-19)13-16-3-6-18(26)7-4-16/h3-10,19-20,27-28H,11-15H2,1-2H3.

What are the key properties of N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide?

N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 523.03 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 69366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).