N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C27H36N8O3S — CID 169266469

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169266469) has the molecular formula C27H36N8O3S and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 169266469
• Molecular Formula: C27H36N8O3S
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C27H36N8O3S/c1-20-17-22(29-26(28-20)34-11-3-2-4-12-34)23-19-35(32-30-23)24-6-5-21(31-39(37,38)16-15-36)18-25(24)33-13-9-27(7-8-27)10-14-33/h5-6,17-19,31,36H,2-4,7-16H2,1H3
• InChIKey: KBNJEGLGNJNORT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169266469) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2cn(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nn2)nc(N2CCCCC2)n1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is KBNJEGLGNJNORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3S/c1-20-17-22(29-26(28-20)34-11-3-2-4-12-34)23-19-35(32-30-23)24-6-5-21(31-39(37,38)16-15-36)18-25(24)33-13-9-27(7-8-27)10-14-33/h5-6,17-19,31,36H,2-4,7-16H2,1H3.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 552.71 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169266469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).