2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C40H40N2O5S — CID 88867364

About 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867364) has the molecular formula C40H40N2O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867364
• Molecular Formula: C40H40N2O5S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.27
• IUPAC Name: 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(-c2ccc(NC(=O)C(Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C)cc4C)cc3)cc2)c(C)c1
• InChI: InChI=1S/C40H40N2O5S/c1-26-5-19-36(28(3)23-26)31-11-13-33(14-12-31)38(25-30-7-9-34(10-8-30)39(43)41-21-22-48(45,46)47)40(44)42-35-17-15-32(16-18-35)37-20-6-27(2)24-29(37)4/h5-20,23-24,38H,21-22,25H2,1-4H3,(H,41,43)(H,42,44)(H,45,46,47)
• InChIKey: MTGBGUIDTWNRIF-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	7.84
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-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88867364) is 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1ccc(-c2ccc(NC(=O)C(Cc3ccc(C(=O)NCCS(=O)(=O)O)cc3)c3ccc(-c4ccc(C)cc4C)cc3)cc2)c(C)c1.

What is the InChIKey of 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is MTGBGUIDTWNRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O5S/c1-26-5-19-36(28(3)23-26)31-11-13-33(14-12-31)38(25-30-7-9-34(10-8-30)39(43)41-21-22-48(45,46)47)40(44)42-35-17-15-32(16-18-35)37-20-6-27(2)24-29(37)4/h5-20,23-24,38H,21-22,25H2,1-4H3,(H,41,43)(H,42,44)(H,45,46,47).

What are the key properties of 2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[3-[4-(2,4-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 660.84 g/mol, XLogP of 7.84, 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-dimethylphenyl)anilino]-2-[4-(2,4-dimethylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).