2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

C37H43N3O5S — CID 146224093

About 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid

2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (PubChem CID 146224093) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 146224093
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(C)c(-c2ccc(CC(Nc3ccc(C(=O)NCCS(=O)(=O)O)cc3)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c(C)c1
• InChI: InChI=1S/C37H43N3O5S/c1-24-21-25(2)34(26(3)22-24)28-9-7-27(8-10-28)23-33(36(42)40-32-17-13-30(14-18-32)37(4,5)6)39-31-15-11-29(12-16-31)35(41)38-19-20-46(43,44)45/h7-18,21-22,33,39H,19-20,23H2,1-6H3,(H,38,41)(H,40,42)(H,43,44,45)
• InChIKey: WMMHPQUFMBLMID-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
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-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid (CID 146224093) is 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is Cc1cc(C)c(-c2ccc(CC(Nc3ccc(C(=O)NCCS(=O)(=O)O)cc3)C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c(C)c1.

What is the InChIKey of 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

The InChIKey is WMMHPQUFMBLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-24-21-25(2)34(26(3)22-24)28-9-7-27(8-10-28)23-33(36(42)40-32-17-13-30(14-18-32)37(4,5)6)39-31-15-11-29(12-16-31)35(41)38-19-20-46(43,44)45/h7-18,21-22,33,39H,19-20,23H2,1-6H3,(H,38,41)(H,40,42)(H,43,44,45).

What are the key properties of 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid?

2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid has a molecular weight of 641.83 g/mol, XLogP of 6.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-(4-tert-butylanilino)-1-oxo-3-[4-(2,4,6-trimethylphenyl)phenyl]propan-2-yl]amino]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146224093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).