2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide

C18H21N3O5S — CID 21367699

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 21367699) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 21367699
• Molecular Formula: C18H21N3O5S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CCS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O5S/c1-2-27(23,24)21(13-18(22)20-12-14-5-3-4-8-19-14)15-6-7-16-17(11-15)26-10-9-25-16/h3-8,11H,2,9-10,12-13H2,1H3,(H,20,22)
• InChIKey: NZRFMXRAJQZCHZ-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide (CID 21367699) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide is CCS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is NZRFMXRAJQZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-27(23,24)21(13-18(22)20-12-14-5-3-4-8-19-14)15-6-7-16-17(11-15)26-10-9-25-16/h3-8,11H,2,9-10,12-13H2,1H3,(H,20,22).

What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide?

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 21367699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).