2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid

C36H30Cl2N2O5S — CID 88866820

About 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866820) has the molecular formula C36H30Cl2N2O5S and a molecular weight of 673.62 g/mol. Its IUPAC name is 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866820
• Molecular Formula: C36H30Cl2N2O5S
• Molecular Weight: 673.62 g/mol
• Exact Mass: 672.13
• IUPAC Name: 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C36H30Cl2N2O5S/c37-30-16-19-32(34(38)23-30)27-14-17-31(18-15-27)40-36(42)33(28-12-10-26(11-13-28)25-4-2-1-3-5-25)22-24-6-8-29(9-7-24)35(41)39-20-21-46(43,44)45/h1-19,23,33H,20-22H2,(H,39,41)(H,40,42)(H,43,44,45)
• InChIKey: JIUKCLUHRGEQNX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.62
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid (CID 88866820) is 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(CC(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is JIUKCLUHRGEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O5S/c37-30-16-19-32(34(38)23-30)27-14-17-31(18-15-27)40-36(42)33(28-12-10-26(11-13-28)25-4-2-1-3-5-25)22-24-6-8-29(9-7-24)35(41)39-20-21-46(43,44)45/h1-19,23,33H,20-22H2,(H,39,41)(H,40,42)(H,43,44,45).

What are the key properties of 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 673.62 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).