2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C26H27FN2O8S — CID 43898329

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 43898329) has the molecular formula C26H27FN2O8S and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• PubChem CID: 43898329
• Molecular Formula: C26H27FN2O8S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• SMILES: COc1cc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
• InChI: InChI=1S/C26H27FN2O8S/c1-33-23-12-17(13-24(34-2)26(23)35-3)15-28-25(30)16-29(19-6-4-18(27)5-7-19)38(31,32)20-8-9-21-22(14-20)37-11-10-36-21/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,28,30)
• InChIKey: VQHWENWHKLVOQE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 43898329) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC.

What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

The InChIKey is VQHWENWHKLVOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O8S/c1-33-23-12-17(13-24(34-2)26(23)35-3)15-28-25(30)16-29(19-6-4-18(27)5-7-19)38(31,32)20-8-9-21-22(14-20)37-11-10-36-21/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,28,30).

What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 546.57 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 43898329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).