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

C36H34ClN2O5S- — CID 140592278

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)on2)cc1
InChIInChI=1S/C36H35ClN2O5S/c1-36(2,3)30-16-12-27(13-17-30)32(22-24-4-6-29(7-5-24)35(40)38-20-21-45(41,42)43)33-23-34(44-39-33)28-10-8-25(9-11-28)26-14-18-31(37)19-15-26/h4-19,23,32H,20-22H2,1-3H3,(H,38,40)(H,41,42,43)/p-1
InChIKeyZGCVAVMVGYQHGK-UHFFFAOYSA-M
MW642.20 g/mol
LogP7.61
Rot. Bonds10

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 140592278) has the molecular formula C36H34ClN2O5S- and a molecular weight of 642.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
PubChem CID140592278
Molecular FormulaC36H34ClN2O5S-
Molecular Weight642.20 g/mol
Exact Mass641.19
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)on2)cc1
InChIInChI=1S/C36H35ClN2O5S/c1-36(2,3)30-16-12-27(13-17-30)32(22-24-4-6-29(7-5-24)35(40)38-20-21-45(41,42)43)33-23-34(44-39-33)28-10-8-25(9-11-28)26-14-18-31(37)19-15-26/h4-19,23,32H,20-22H2,1-3H3,(H,38,40)(H,41,42,43)/p-1
InChIKeyZGCVAVMVGYQHGK-UHFFFAOYSA-M
XLogP7.61
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.20
LogP ≤ 57.61
H-Bond Donors ≤ 51
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-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 140592278) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3ccc(-c4ccc(Cl)cc4)cc3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The InChIKey is ZGCVAVMVGYQHGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35ClN2O5S/c1-36(2,3)30-16-12-27(13-17-30)32(22-24-4-6-29(7-5-24)35(40)38-20-21-45(41,42)43)33-23-34(44-39-33)28-10-8-25(9-11-28)26-14-18-31(37)19-15-26/h4-19,23,32H,20-22H2,1-3H3,(H,38,40)(H,41,42,43)/p-1.
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 642.20 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 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-[4-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 140592278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).