N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

C28H33N5O4S — CID 40776913

About N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 40776913) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
• PubChem CID: 40776913
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
• SMILES: COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(C)n1
• InChI: InChI=1S/C28H33N5O4S/c1-18-30-26(24-6-4-5-7-28(24)37-3)15-27(31-18)25-17-33-13-12-20(25)14-22(33)16-29-38(35,36)23-10-8-21(9-11-23)32-19(2)34/h4-11,15,20,22,25,29H,12-14,16-17H2,1-3H3,(H,32,34)/t20-,22+,25-/m0/s1
• InChIKey: UEIVEUQJSAAIRX-HOKHCIIBSA-N
• XLogP: 3.58
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 40776913) is N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc(C)n1.

What is the InChIKey of N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?

The InChIKey is UEIVEUQJSAAIRX-HOKHCIIBSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-18-30-26(24-6-4-5-7-28(24)37-3)15-27(31-18)25-17-33-13-12-20(25)14-22(33)16-29-38(35,36)23-10-8-21(9-11-23)32-19(2)34/h4-11,15,20,22,25,29H,12-14,16-17H2,1-3H3,(H,32,34)/t20-,22+,25-/m0/s1.

What are the key properties of N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?

N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 535.67 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,4S,5R)-5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 40776913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).