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

C37H34FN3O5S — CID 88866998

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccc(C#N)cc4F)c3)on2)cc1
InChIInChI=1S/C37H34FN3O5S/c1-37(2,3)30-14-12-26(13-15-30)32(19-24-7-10-27(11-8-24)36(42)40-17-18-47(43,44)45)34-22-35(46-41-34)29-6-4-5-28(21-29)31-16-9-25(23-39)20-33(31)38/h4-16,20-22,32H,17-19H2,1-3H3,(H,40,42)(H,43,44,45)
InChIKeyAZMMRBMMTJESHG-UHFFFAOYSA-N
MW651.76 g/mol
LogP7.31
Rot. Bonds10

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866998) has the molecular formula C37H34FN3O5S and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866998
Molecular FormulaC37H34FN3O5S
Molecular Weight651.76 g/mol
Exact Mass651.22
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccc(C#N)cc4F)c3)on2)cc1
InChIInChI=1S/C37H34FN3O5S/c1-37(2,3)30-14-12-26(13-15-30)32(19-24-7-10-27(11-8-24)36(42)40-17-18-47(43,44)45)34-22-35(46-41-34)29-6-4-5-28(21-29)31-16-9-25(23-39)20-33(31)38/h4-16,20-22,32H,17-19H2,1-3H3,(H,40,42)(H,43,44,45)
InChIKeyAZMMRBMMTJESHG-UHFFFAOYSA-N
XLogP7.31
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866998) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)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-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)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(-c4ccc(C#N)cc4F)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is AZMMRBMMTJESHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O5S/c1-37(2,3)30-14-12-26(13-15-30)32(19-24-7-10-27(11-8-24)36(42)40-17-18-47(43,44)45)34-22-35(46-41-34)29-6-4-5-28(21-29)31-16-9-25(23-39)20-33(31)38/h4-16,20-22,32H,17-19H2,1-3H3,(H,40,42)(H,43,44,45).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 651.76 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyano-2-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).