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

C26H23FN4O5S — CID 30274057

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (PubChem CID 30274057) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
• PubChem CID: 30274057
• Molecular Formula: C26H23FN4O5S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.14
• IUPAC Name: 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
• SMILES: O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C26H23FN4O5S/c27-20-2-1-3-22(14-20)31(37(33,34)23-8-9-24-25(15-23)36-13-12-35-24)17-26(32)29-16-19-4-6-21(7-5-19)30-11-10-28-18-30/h1-11,14-15,18H,12-13,16-17H2,(H,29,32)
• InChIKey: FRQDIJSUBNLRNQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide (CID 30274057) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccc(-n2ccnc2)cc1.

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

The InChIKey is FRQDIJSUBNLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c27-20-2-1-3-22(14-20)31(37(33,34)23-8-9-24-25(15-23)36-13-12-35-24)17-26(32)29-16-19-4-6-21(7-5-19)30-11-10-28-18-30/h1-11,14-15,18H,12-13,16-17H2,(H,29,32).

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

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide has a molecular weight of 522.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-imidazol-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 30274057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).