2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

C21H34N4O4S2 — CID 24580143

About 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (PubChem CID 24580143) has the molecular formula C21H34N4O4S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
• PubChem CID: 24580143
• Molecular Formula: C21H34N4O4S2
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
• SMILES: CC(C)(CNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCOCC1
• InChI: InChI=1S/C21H34N4O4S2/c1-21(2,24-11-13-29-14-12-24)17-23-19(26)16-30-20-8-7-18(15-22-20)31(27,28)25-9-5-3-4-6-10-25/h7-8,15H,3-6,9-14,16-17H2,1-2H3,(H,23,26)
• InChIKey: XLLCLCGTGZQGAG-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (CID 24580143) is 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is CC(C)(CNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCOCC1.

What is the InChIKey of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?

The InChIKey is XLLCLCGTGZQGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S2/c1-21(2,24-11-13-29-14-12-24)17-23-19(26)16-30-20-8-7-18(15-22-20)31(27,28)25-9-5-3-4-6-10-25/h7-8,15H,3-6,9-14,16-17H2,1-2H3,(H,23,26).

What are the key properties of 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?

2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide has a molecular weight of 470.66 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 24580143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).