2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

C23H26N4O5S — CID 92682409

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (PubChem CID 92682409) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 92682409
• Molecular Formula: C23H26N4O5S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.16
• IUPAC Name: 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
• SMILES: CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N4O5S/c1-3-33(29,30)27(20-8-9-21-22(14-20)32-13-12-31-21)16-23(28)25-15-18-4-6-19(7-5-18)26-11-10-24-17(26)2/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: GDZIQNOSQJDKOC-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide (CID 92682409) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)c1ccc2c(c1)OCCO2.

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

The InChIKey is GDZIQNOSQJDKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-3-33(29,30)27(20-8-9-21-22(14-20)32-13-12-31-21)16-23(28)25-15-18-4-6-19(7-5-18)26-11-10-24-17(26)2/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,25,28).

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

2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 92682409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).