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

C37H35N3O5S — CID 88866996

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)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)cc4)c3)on2)cc1
InChIInChI=1S/C37H35N3O5S/c1-37(2,3)32-17-15-28(16-18-32)33(21-25-7-13-29(14-8-25)36(41)39-19-20-46(42,43)44)34-23-35(45-40-34)31-6-4-5-30(22-31)27-11-9-26(24-38)10-12-27/h4-18,22-23,33H,19-21H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyOHRKTMRVYSKTQA-UHFFFAOYSA-N
MW633.77 g/mol
LogP7.17
Rot. Bonds10

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866996) has the molecular formula C37H35N3O5S and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866996
Molecular FormulaC37H35N3O5S
Molecular Weight633.77 g/mol
Exact Mass633.23
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)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)cc4)c3)on2)cc1
InChIInChI=1S/C37H35N3O5S/c1-37(2,3)32-17-15-28(16-18-32)33(21-25-7-13-29(14-8-25)36(41)39-19-20-46(42,43)44)34-23-35(45-40-34)31-6-4-5-30(22-31)27-11-9-26(24-38)10-12-27/h4-18,22-23,33H,19-21H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyOHRKTMRVYSKTQA-UHFFFAOYSA-N
XLogP7.17
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.17
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-cyanophenyl)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-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866996) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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)cc4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is OHRKTMRVYSKTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O5S/c1-37(2,3)32-17-15-28(16-18-32)33(21-25-7-13-29(14-8-25)36(41)39-19-20-46(42,43)44)34-23-35(45-40-34)31-6-4-5-30(22-31)27-11-9-26(24-38)10-12-27/h4-18,22-23,33H,19-21H2,1-3H3,(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 633.77 g/mol, XLogP of 7.17, 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-cyanophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).