N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide

C24H26N4O2S — CID 177479575

About N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide (PubChem CID 177479575) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
• PubChem CID: 177479575
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide
• SMILES: C=CC1CN2CCC1CC2[C@@H](NS(=O)(=O)c1ccccn1)c1ccnc2ccccc12
• InChI: InChI=1S/C24H26N4O2S/c1-2-17-16-28-14-11-18(17)15-22(28)24(27-31(29,30)23-9-5-6-12-26-23)20-10-13-25-21-8-4-3-7-19(20)21/h2-10,12-13,17-18,22,24,27H,1,11,14-16H2/t17?,18?,22?,24-/m0/s1
• InChIKey: SZEWGJAUODLDPM-ADCYACJBSA-N
• XLogP: 3.55
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide?

The IUPAC name of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide (CID 177479575) is N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide.

What is the SMILES notation for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide?

The canonical SMILES for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide is C=CC1CN2CCC1CC2[C@@H](NS(=O)(=O)c1ccccn1)c1ccnc2ccccc12.

What is the InChIKey of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide?

The InChIKey is SZEWGJAUODLDPM-ADCYACJBSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-17-16-28-14-11-18(17)15-22(28)24(27-31(29,30)23-9-5-6-12-26-23)20-10-13-25-21-8-4-3-7-19(20)21/h2-10,12-13,17-18,22,24,27H,1,11,14-16H2/t17?,18?,22?,24-/m0/s1.

What are the key properties of N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide?

N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide has a molecular weight of 434.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-sulfonamide is sourced from PubChem (CID 177479575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).