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

C32H29ClN2O5S — CID 163584268

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

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 163584268) has the molecular formula C32H29ClN2O5S and a molecular weight of 589.11 g/mol. Its IUPAC name is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 163584268
• Molecular Formula: C32H29ClN2O5S
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.15
• IUPAC Name: 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1ccc(CC(CNc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H29ClN2O5S/c33-28-13-9-23(10-14-28)27(19-22-5-7-25(8-6-22)32(36)34-17-18-41(37,38)39)21-35-29-15-11-24(12-16-29)31-20-26-3-1-2-4-30(26)40-31/h1-16,20,27,35H,17-19,21H2,(H,34,36)(H,37,38,39)
• InChIKey: GKDWRNMCNAIWTB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	6.81
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-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid (CID 163584268) is 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(CC(CNc2ccc(-c3cc4ccccc4o3)cc2)c2ccc(Cl)cc2)cc1.

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

The InChIKey is GKDWRNMCNAIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O5S/c33-28-13-9-23(10-14-28)27(19-22-5-7-25(8-6-22)32(36)34-17-18-41(37,38)39)21-35-29-15-11-24(12-16-29)31-20-26-3-1-2-4-30(26)40-31/h1-16,20,27,35H,17-19,21H2,(H,34,36)(H,37,38,39).

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

2-[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 589.11 g/mol, XLogP of 6.81, 11 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-chlorophenyl)propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163584268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).