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

C37H37N2NaO7S2 — CID 162329897

IUPACsodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)on2)cc1.[Na+]
InChIInChI=1S/C37H38N2O7S2.Na/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(40)38-20-21-48(43,44)45)34-24-35(46-39-34)30-7-5-6-29(23-30)26-14-18-32(19-15-26)47(4,41)42;/h5-19,23-24,33H,20-22H2,1-4H3,(H,38,40)(H,43,44,45);/q;+1/p-1
InChIKeyYEXRADKDKYITEN-UHFFFAOYSA-M
MW708.83 g/mol
LogP3.36
Rot. Bonds11

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

sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 162329897) has the molecular formula C37H37N2NaO7S2 and a molecular weight of 708.83 g/mol. Its IUPAC name is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
PubChem CID162329897
Molecular FormulaC37H37N2NaO7S2
Molecular Weight708.83 g/mol
Exact Mass708.19
IUPAC Namesodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2cc(-c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)on2)cc1.[Na+]
InChIInChI=1S/C37H38N2O7S2.Na/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(40)38-20-21-48(43,44)45)34-24-35(46-39-34)30-7-5-6-29(23-30)26-14-18-32(19-15-26)47(4,41)42;/h5-19,23-24,33H,20-22H2,1-4H3,(H,38,40)(H,43,44,45);/q;+1/p-1
InChIKeyYEXRADKDKYITEN-UHFFFAOYSA-M
XLogP3.36
TPSA146.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 162329897) is sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)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(-c3cccc(-c4ccc(S(C)(=O)=O)cc4)c3)on2)cc1.[Na+].
What is the InChIKey of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The InChIKey is YEXRADKDKYITEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H38N2O7S2.Na/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(40)38-20-21-48(43,44)45)34-24-35(46-39-34)30-7-5-6-29(23-30)26-14-18-32(19-15-26)47(4,41)42;/h5-19,23-24,33H,20-22H2,1-4H3,(H,38,40)(H,43,44,45);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 708.83 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 162329897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).