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

C36H35ClN2O5S — CID 88866980

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866980) has the molecular formula C36H35ClN2O5S and a molecular weight of 643.21 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866980
• Molecular Formula: C36H35ClN2O5S
• Molecular Weight: 643.21 g/mol
• Exact Mass: 642.20
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccccc4Cl)c3)on2)cc1
• InChI: InChI=1S/C36H35ClN2O5S/c1-36(2,3)29-17-15-25(16-18-29)31(21-24-11-13-26(14-12-24)35(40)38-19-20-45(41,42)43)33-23-34(44-39-33)28-8-6-7-27(22-28)30-9-4-5-10-32(30)37/h4-18,22-23,31H,19-21H2,1-3H3,(H,38,40)(H,41,42,43)
• InChIKey: XBNCVCCVHXLDFP-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.21
LogP ≤ 5	7.95
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-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866980) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)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-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccccc4Cl)c3)on2)cc1.

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

The InChIKey is XBNCVCCVHXLDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O5S/c1-36(2,3)29-17-15-25(16-18-29)31(21-24-11-13-26(14-12-24)35(40)38-19-20-45(41,42)43)33-23-34(44-39-33)28-8-6-7-27(22-28)30-9-4-5-10-32(30)37/h4-18,22-23,31H,19-21H2,1-3H3,(H,38,40)(H,41,42,43).

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 643.21 g/mol, XLogP of 7.95, 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-(2-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).