[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

C27H33NO5S — CID 3969594

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (PubChem CID 3969594) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• PubChem CID: 3969594
• Molecular Formula: C27H33NO5S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.21
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
• SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)c1
• InChI: InChI=1S/C27H33NO5S/c1-18-9-10-19(2)23(11-18)24(29)15-33-25(30)20-7-6-8-22(12-20)34(31,32)28-17-27(5)14-21(28)13-26(3,4)16-27/h6-12,21H,13-17H2,1-5H3
• InChIKey: UYCNSABKKZCAFK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate (CID 3969594) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate.

What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

The InChIKey is UYCNSABKKZCAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-18-9-10-19(2)23(11-18)24(29)15-33-25(30)20-7-6-8-22(12-20)34(31,32)28-17-27(5)14-21(28)13-26(3,4)16-27/h6-12,21H,13-17H2,1-5H3.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate?

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate has a molecular weight of 483.63 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate is sourced from PubChem (CID 3969594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).