N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C28H27F6N3O3S — CID 172884930

About N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 172884930) has the molecular formula C28H27F6N3O3S and a molecular weight of 599.60 g/mol. Its IUPAC name is N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• PubChem CID: 172884930
• Molecular Formula: C28H27F6N3O3S
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.17
• IUPAC Name: N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H27F6N3O3S/c1-3-16-15-37-9-7-17(16)10-25(37)26(22-6-8-35-24-5-4-20(40-2)14-23(22)24)36-41(38,39)21-12-18(27(29,30)31)11-19(13-21)28(32,33)34/h3-6,8,11-14,16-17,25-26,36H,1,7,9-10,15H2,2H3/t16-,17-,25-,26?/m0/s1
• InChIKey: NOTPKKPGQYSWQQ-OZUOOTGYSA-N
• XLogP: 6.20
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	6.20
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-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 172884930) is N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is C=C[C@H]1CN2CC[C@H]1C[C@H]2C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The InChIKey is NOTPKKPGQYSWQQ-OZUOOTGYSA-N. The full InChI is InChI=1S/C28H27F6N3O3S/c1-3-16-15-37-9-7-17(16)10-25(37)26(22-6-8-35-24-5-4-20(40-2)14-23(22)24)36-41(38,39)21-12-18(27(29,30)31)11-19(13-21)28(32,33)34/h3-6,8,11-14,16-17,25-26,36H,1,7,9-10,15H2,2H3/t16-,17-,25-,26?/m0/s1.

What are the key properties of N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 599.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 172884930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).