2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

C37H37FN2O5S — CID 88867021

About 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867021) has the molecular formula C37H37FN2O5S and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867021
• Molecular Formula: C37H37FN2O5S
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.24
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(-c2cccc(-c3cc(C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(C(C)(C)C)cc4)no3)c2)cc1F
• InChI: InChI=1S/C37H37FN2O5S/c1-24-8-11-29(22-33(24)38)28-6-5-7-30(21-28)35-23-34(40-45-35)32(26-14-16-31(17-15-26)37(2,3)4)20-25-9-12-27(13-10-25)36(41)39-18-19-46(42,43)44/h5-17,21-23,32H,18-20H2,1-4H3,(H,39,41)(H,42,43,44)
• InChIKey: SUSFHKZIAJWBNU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88867021) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is Cc1ccc(-c2cccc(-c3cc(C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(C(C)(C)C)cc4)no3)c2)cc1F.

What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is SUSFHKZIAJWBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN2O5S/c1-24-8-11-29(22-33(24)38)28-6-5-7-30(21-28)35-23-34(40-45-35)32(26-14-16-31(17-15-26)37(2,3)4)20-25-9-12-27(13-10-25)36(41)39-18-19-46(42,43)44/h5-17,21-23,32H,18-20H2,1-4H3,(H,39,41)(H,42,43,44).

What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 640.78 g/mol, XLogP of 7.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-fluoro-4-methylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).