2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C32H27BrN2O6S — CID 88866790

About 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866790) has the molecular formula C32H27BrN2O6S and a molecular weight of 647.55 g/mol. Its IUPAC name is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866790
• Molecular Formula: C32H27BrN2O6S
• Molecular Weight: 647.55 g/mol
• Exact Mass: 646.08
• IUPAC Name: 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C32H27BrN2O6S/c33-26-13-9-22(10-14-26)28(19-21-5-7-24(8-6-21)31(36)34-17-18-42(38,39)40)32(37)35-27-15-11-23(12-16-27)30-20-25-3-1-2-4-29(25)41-30/h1-16,20,28H,17-19H2,(H,34,36)(H,35,37)(H,38,39,40)
• InChIKey: PCRLOZUDIGHZBB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.55
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866790) is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(Br)cc2)cc1.

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

The InChIKey is PCRLOZUDIGHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN2O6S/c33-26-13-9-22(10-14-26)28(19-21-5-7-24(8-6-21)31(36)34-17-18-42(38,39)40)32(37)35-27-15-11-23(12-16-27)30-20-25-3-1-2-4-29(25)41-30/h1-16,20,28H,17-19H2,(H,34,36)(H,35,37)(H,38,39,40).

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

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 647.55 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-bromophenyl)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).