2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide

C26H29F3N4O5S — CID 171512320

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide (PubChem CID 171512320) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide
• PubChem CID: 171512320
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide
• SMILES: O=C(Nc1ccc2c(c1)C(=O)N(CC(F)(F)F)C2)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H29F3N4O5S/c27-26(28,29)16-33-15-17-1-2-18(13-21(17)24(33)36)30-23(35)20-4-3-19(31-39(37,38)12-11-34)14-22(20)32-9-7-25(5-6-25)8-10-32/h1-4,13-14,31,34H,5-12,15-16H2,(H,30,35)
• InChIKey: DEVCADWMXQLWGA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide (CID 171512320) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide is O=C(Nc1ccc2c(c1)C(=O)N(CC(F)(F)F)C2)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide?

The InChIKey is DEVCADWMXQLWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c27-26(28,29)16-33-15-17-1-2-18(13-21(17)24(33)36)30-23(35)20-4-3-19(31-39(37,38)12-11-34)14-22(20)32-9-7-25(5-6-25)8-10-32/h1-4,13-14,31,34H,5-12,15-16H2,(H,30,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide has a molecular weight of 566.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]benzamide is sourced from PubChem (CID 171512320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).