2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide

C25H25FN2O6S — CID 43900353

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 43900353) has the molecular formula C25H25FN2O6S and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 43900353
• Molecular Formula: C25H25FN2O6S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(C(C)NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C25H25FN2O6S/c1-17(18-6-8-21(32-2)9-7-18)27-25(29)16-28(20-5-3-4-19(26)14-20)35(30,31)22-10-11-23-24(15-22)34-13-12-33-23/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,29)
• InChIKey: KKMIIBKRWMLRGF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 43900353) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide.

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

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is KKMIIBKRWMLRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6S/c1-17(18-6-8-21(32-2)9-7-18)27-25(29)16-28(20-5-3-4-19(26)14-20)35(30,31)22-10-11-23-24(15-22)34-13-12-33-23/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,27,29).

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 500.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43900353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).