2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

C28H29FN2O6S — CID 146224608

About 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (PubChem CID 146224608) has the molecular formula C28H29FN2O6S and a molecular weight of 540.61 g/mol. Its IUPAC name is 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 146224608
• Molecular Formula: C28H29FN2O6S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)C(COc1ccc(-c2cc3ccccc3o2)c(F)c1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C28H29FN2O6S/c1-18(2)25(31-21-9-7-19(8-10-21)28(32)30-13-14-38(33,34)35)17-36-22-11-12-23(24(29)16-22)27-15-20-5-3-4-6-26(20)37-27/h3-12,15-16,18,25,31H,13-14,17H2,1-2H3,(H,30,32)(H,33,34,35)
• InChIKey: MWYPVUJNCVHZLP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (CID 146224608) is 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is CC(C)C(COc1ccc(-c2cc3ccccc3o2)c(F)c1)Nc1ccc(C(=O)NCCS(=O)(=O)O)cc1.

What is the InChIKey of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The InChIKey is MWYPVUJNCVHZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c1-18(2)25(31-21-9-7-19(8-10-21)28(32)30-13-14-38(33,34)35)17-36-22-11-12-23(24(29)16-22)27-15-20-5-3-4-6-26(20)37-27/h3-12,15-16,18,25,31H,13-14,17H2,1-2H3,(H,30,32)(H,33,34,35).

What are the key properties of 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid has a molecular weight of 540.61 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[4-(1-benzofuran-2-yl)-3-fluorophenoxy]-3-methylbutan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).