2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C29H34N6O2S — CID 40777310

About 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 40777310) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 40777310
• Molecular Formula: C29H34N6O2S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2C#N)nc(-c2ccncc2)n1
• InChI: InChI=1S/C29H34N6O2S/c1-3-20(4-2)26-16-27(34-29(33-26)21-9-12-31-13-10-21)25-19-35-14-11-22(25)15-24(35)18-32-38(36,37)28-8-6-5-7-23(28)17-30/h5-10,12-13,16,20,22,24-25,32H,3-4,11,14-15,18-19H2,1-2H3/t22-,24+,25-/m0/s1
• InChIKey: UIGQKQQAIUREHL-CAOCKLPOSA-N
• XLogP: 4.47
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 40777310) is 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccccc2C#N)nc(-c2ccncc2)n1.

What is the InChIKey of 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The InChIKey is UIGQKQQAIUREHL-CAOCKLPOSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-3-20(4-2)26-16-27(34-29(33-26)21-9-12-31-13-10-21)25-19-35-14-11-22(25)15-24(35)18-32-38(36,37)28-8-6-5-7-23(28)17-30/h5-10,12-13,16,20,22,24-25,32H,3-4,11,14-15,18-19H2,1-2H3/t22-,24+,25-/m0/s1.

What are the key properties of 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 530.70 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40777310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).