2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide

C23H28N4O4S — CID 53122515

About 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide (PubChem CID 53122515) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide.

Molecular Properties

• Compound Name: 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
• PubChem CID: 53122515
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
• SMILES: O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1cccnc1
• InChI: InChI=1S/C23H28N4O4S/c28-22(25-19-8-6-12-24-16-19)17-27-21-11-10-20(15-18(21)7-5-9-23(27)29)32(30,31)26-13-3-1-2-4-14-26/h6,8,10-12,15-16H,1-5,7,9,13-14,17H2,(H,25,28)
• InChIKey: ZGBCGKYUVZGNID-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide?

The IUPAC name of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide (CID 53122515) is 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide.

What is the SMILES notation for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide?

The canonical SMILES for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide is O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1cccnc1.

What is the InChIKey of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide?

The InChIKey is ZGBCGKYUVZGNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-22(25-19-8-6-12-24-16-19)17-27-21-11-10-20(15-18(21)7-5-9-23(27)29)32(30,31)26-13-3-1-2-4-14-26/h6,8,10-12,15-16H,1-5,7,9,13-14,17H2,(H,25,28).

What are the key properties of 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide?

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide has a molecular weight of 456.57 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 53122515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).