2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide

C30H29FN2O5S — CID 43898348

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide (PubChem CID 43898348) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
• PubChem CID: 43898348
• Molecular Formula: C30H29FN2O5S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
• SMILES: CC(CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Cc1cccc2ccccc12
• InChI: InChI=1S/C30H29FN2O5S/c1-21(17-23-7-4-6-22-5-2-3-8-27(22)23)19-32-30(34)20-33(25-11-9-24(31)10-12-25)39(35,36)26-13-14-28-29(18-26)38-16-15-37-28/h2-14,18,21H,15-17,19-20H2,1H3,(H,32,34)
• InChIKey: UDZYKQIHFADYIZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide (CID 43898348) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide.

What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide is CC(CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Cc1cccc2ccccc12.

What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?

The InChIKey is UDZYKQIHFADYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-21(17-23-7-4-6-22-5-2-3-8-27(22)23)19-32-30(34)20-33(25-11-9-24(31)10-12-25)39(35,36)26-13-14-28-29(18-26)38-16-15-37-28/h2-14,18,21H,15-17,19-20H2,1H3,(H,32,34).

What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide?

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide has a molecular weight of 548.64 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide is sourced from PubChem (CID 43898348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).