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

C36H35ClN2O5S — CID 90123607

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite (PubChem CID 90123607) 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-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite
• PubChem CID: 90123607
• Molecular Formula: C36H35ClN2O5S
• Molecular Weight: 643.21 g/mol
• Exact Mass: 642.20
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite
• SMILES: CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCOS(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
• InChI: InChI=1S/C36H35ClN2O5S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(40)38-19-20-43-45(41)42)33-23-34(44-39-33)29-6-4-5-28(22-29)25-13-17-31(37)18-14-25/h4-18,22-23,32H,19-21H2,1-3H3,(H,38,40)(H,41,42)
• InChIKey: LXHLZAFTUBREHV-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.21
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite (CID 90123607) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite.

What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCOS(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1.

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

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

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite has a molecular weight of 643.21 g/mol, XLogP of 8.22, 11 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-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethyl hydrogen sulfite is sourced from PubChem (CID 90123607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).