2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C36H37N3O5S — CID 88866888

About 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866888) has the molecular formula C36H37N3O5S and a molecular weight of 623.77 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866888
• Molecular Formula: C36H37N3O5S
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.25
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(CC#N)cc3)cc2)cc1
• InChI: InChI=1S/C36H37N3O5S/c1-36(2,3)31-16-12-29(13-17-31)33(24-26-6-10-30(11-7-26)34(40)38-22-23-45(42,43)44)35(41)39-32-18-14-28(15-19-32)27-8-4-25(5-9-27)20-21-37/h4-19,33H,20,22-24H2,1-3H3,(H,38,40)(H,39,41)(H,42,43,44)
• InChIKey: FJOGOSGUXPHMIS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 136.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	6.30
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-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866888) is 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

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

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(-c3ccc(CC#N)cc3)cc2)cc1.

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

The InChIKey is FJOGOSGUXPHMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-36(2,3)31-16-12-29(13-17-31)33(24-26-6-10-30(11-7-26)34(40)38-22-23-45(42,43)44)35(41)39-32-18-14-28(15-19-32)27-8-4-25(5-9-27)20-21-37/h4-19,33H,20,22-24H2,1-3H3,(H,38,40)(H,39,41)(H,42,43,44).

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

2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 623.77 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).