2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide

C21H31N3O4S — CID 53122441

About 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide

2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide (PubChem CID 53122441) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide
• PubChem CID: 53122441
• Molecular Formula: C21H31N3O4S
• Molecular Weight: 421.56 g/mol
• Exact Mass: 421.20
• IUPAC Name: 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide
• SMILES: CCCNC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
• InChI: InChI=1S/C21H31N3O4S/c1-3-11-22-20(25)15-24-19-8-7-18(14-17(19)5-4-6-21(24)26)29(27,28)23-12-9-16(2)10-13-23/h7-8,14,16H,3-6,9-13,15H2,1-2H3,(H,22,25)
• InChIKey: GOWHHDSDFVRKEA-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide?

The IUPAC name of 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide (CID 53122441) is 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide.

What is the SMILES notation for 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide?

The canonical SMILES for 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCC(C)CC3)ccc21.

What is the InChIKey of 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide?

The InChIKey is GOWHHDSDFVRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-11-22-20(25)15-24-19-8-7-18(14-17(19)5-4-6-21(24)26)29(27,28)23-12-9-16(2)10-13-23/h7-8,14,16H,3-6,9-13,15H2,1-2H3,(H,22,25).

What are the key properties of 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide?

2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide has a molecular weight of 421.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-propylacetamide is sourced from PubChem (CID 53122441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).