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

C27H29FN2O7S — CID 43901027

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

N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (PubChem CID 43901027) has the molecular formula C27H29FN2O7S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

Molecular Properties

• Compound Name: N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
• PubChem CID: 43901027
• Molecular Formula: C27H29FN2O7S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
• SMILES: CCOc1ccc(CNC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OCC
• InChI: InChI=1S/C27H29FN2O7S/c1-3-34-23-10-8-19(14-25(23)35-4-2)17-29-27(31)18-30(21-7-5-6-20(28)15-21)38(32,33)22-9-11-24-26(16-22)37-13-12-36-24/h5-11,14-16H,3-4,12-13,17-18H2,1-2H3,(H,29,31)
• InChIKey: ACWTUAUQUTYERG-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (CID 43901027) is N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

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

The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is CCOc1ccc(CNC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OCC.

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

The InChIKey is ACWTUAUQUTYERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O7S/c1-3-34-23-10-8-19(14-25(23)35-4-2)17-29-27(31)18-30(21-7-5-6-20(28)15-21)38(32,33)22-9-11-24-26(16-22)37-13-12-36-24/h5-11,14-16H,3-4,12-13,17-18H2,1-2H3,(H,29,31).

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

N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide has a molecular weight of 544.60 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-diethoxyphenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is sourced from PubChem (CID 43901027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).