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

C36H33F2N2NaO5S — CID 162319264

IUPACsodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)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(F)cc4F)cc3)on2)cc1.[Na+]
InChIInChI=1S/C36H34F2N2O5S.Na/c1-36(2,3)28-14-12-25(13-15-28)31(20-23-4-6-27(7-5-23)35(41)39-18-19-46(42,43)44)33-22-34(45-40-33)26-10-8-24(9-11-26)30-17-16-29(37)21-32(30)38;/h4-17,21-22,31H,18-20H2,1-3H3,(H,39,41)(H,42,43,44);/q;+1/p-1
InChIKeyCWOMIAGSSKXKLL-UHFFFAOYSA-M
MW666.72 g/mol
LogP4.24
Rot. Bonds10

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

sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 162319264) has the molecular formula C36H33F2N2NaO5S and a molecular weight of 666.72 g/mol. Its IUPAC name is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
PubChem CID162319264
Molecular FormulaC36H33F2N2NaO5S
Molecular Weight666.72 g/mol
Exact Mass666.20
IUPAC Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)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(F)cc4F)cc3)on2)cc1.[Na+]
InChIInChI=1S/C36H34F2N2O5S.Na/c1-36(2,3)28-14-12-25(13-15-28)31(20-23-4-6-27(7-5-23)35(41)39-18-19-46(42,43)44)33-22-34(45-40-33)26-10-8-24(9-11-26)30-17-16-29(37)21-32(30)38;/h4-17,21-22,31H,18-20H2,1-3H3,(H,39,41)(H,42,43,44);/q;+1/p-1
InChIKeyCWOMIAGSSKXKLL-UHFFFAOYSA-M
XLogP4.24
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.72
LogP ≤ 54.24
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 sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 162319264) is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)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-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)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(F)cc4F)cc3)on2)cc1.[Na+].
What is the InChIKey of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The InChIKey is CWOMIAGSSKXKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H34F2N2O5S.Na/c1-36(2,3)28-14-12-25(13-15-28)31(20-23-4-6-27(7-5-23)35(41)39-18-19-46(42,43)44)33-22-34(45-40-33)26-10-8-24(9-11-26)30-17-16-29(37)21-32(30)38;/h4-17,21-22,31H,18-20H2,1-3H3,(H,39,41)(H,42,43,44);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 666.72 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[4-(2,4-difluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 162319264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).