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

C37H33ClF3N2NaO6S — CID 162305820

IUPACsodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3cc(OC(F)(F)F)cc(-c4ccc(Cl)cc4)c3)on2)cc1.[Na+]
InChIInChI=1S/C37H34ClF3N2O6S.Na/c1-36(2,3)29-12-8-25(9-13-29)32(18-23-4-6-26(7-5-23)35(44)42-16-17-50(45,46)47)33-22-34(49-43-33)28-19-27(24-10-14-30(38)15-11-24)20-31(21-28)48-37(39,40)41;/h4-15,19-22,32H,16-18H2,1-3H3,(H,42,44)(H,45,46,47);/q;+1/p-1
InChIKeyRKNNZMPHQUNTAB-UHFFFAOYSA-M
MW749.18 g/mol
LogP5.51
Rot. Bonds11

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

sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 162305820) has the molecular formula C37H33ClF3N2NaO6S and a molecular weight of 749.18 g/mol. Its IUPAC name is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
PubChem CID162305820
Molecular FormulaC37H33ClF3N2NaO6S
Molecular Weight749.18 g/mol
Exact Mass748.16
IUPAC Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3cc(OC(F)(F)F)cc(-c4ccc(Cl)cc4)c3)on2)cc1.[Na+]
InChIInChI=1S/C37H34ClF3N2O6S.Na/c1-36(2,3)29-12-8-25(9-13-29)32(18-23-4-6-26(7-5-23)35(44)42-16-17-50(45,46)47)33-22-34(49-43-33)28-19-27(24-10-14-30(38)15-11-24)20-31(21-28)48-37(39,40)41;/h4-15,19-22,32H,16-18H2,1-3H3,(H,42,44)(H,45,46,47);/q;+1/p-1
InChIKeyRKNNZMPHQUNTAB-UHFFFAOYSA-M
XLogP5.51
TPSA121.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 162305820) is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)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(-c3cc(OC(F)(F)F)cc(-c4ccc(Cl)cc4)c3)on2)cc1.[Na+].
What is the InChIKey of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The InChIKey is RKNNZMPHQUNTAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H34ClF3N2O6S.Na/c1-36(2,3)29-12-8-25(9-13-29)32(18-23-4-6-26(7-5-23)35(44)42-16-17-50(45,46)47)33-22-34(49-43-33)28-19-27(24-10-14-30(38)15-11-24)20-31(21-28)48-37(39,40)41;/h4-15,19-22,32H,16-18H2,1-3H3,(H,42,44)(H,45,46,47);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 749.18 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)-5-(trifluoromethoxy)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 162305820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).