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

C26H33N5O2S2 — CID 40777002

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

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 40777002) has the molecular formula C26H33N5O2S2 and a molecular weight of 511.72 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
• PubChem CID: 40777002
• Molecular Formula: C26H33N5O2S2
• Molecular Weight: 511.72 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C26H33N5O2S2/c1-3-18(4-2)23-15-24(30-26(29-23)19-7-10-27-11-8-19)22-17-31-12-9-20(22)14-21(31)16-28-35(32,33)25-6-5-13-34-25/h5-8,10-11,13,15,18,20-22,28H,3-4,9,12,14,16-17H2,1-2H3/t20-,21+,22-/m0/s1
• InChIKey: RJXJONPQVMRFIV-BDTNDASRSA-N
• XLogP: 4.66
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 40777002) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

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

The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)nc(-c2ccncc2)n1.

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

The InChIKey is RJXJONPQVMRFIV-BDTNDASRSA-N. The full InChI is InChI=1S/C26H33N5O2S2/c1-3-18(4-2)23-15-24(30-26(29-23)19-7-10-27-11-8-19)22-17-31-12-9-20(22)14-21(31)16-28-35(32,33)25-6-5-13-34-25/h5-8,10-11,13,15,18,20-22,28H,3-4,9,12,14,16-17H2,1-2H3/t20-,21+,22-/m0/s1.

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

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 511.72 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 40777002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).