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

C37H37N2O7S2- — CID 140592305

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-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(-c4cccc(S(C)(=O)=O)c4)c3)on2)cc1
InChIInChI=1S/C37H38N2O7S2/c1-37(2,3)31-17-15-26(16-18-31)33(21-25-11-13-27(14-12-25)36(40)38-19-20-48(43,44)45)34-24-35(46-39-34)30-9-5-7-28(22-30)29-8-6-10-32(23-29)47(4,41)42/h5-18,22-24,33H,19-21H2,1-4H3,(H,38,40)(H,43,44,45)/p-1
InChIKeyDYCMOKPDRRININ-UHFFFAOYSA-M
MW685.84 g/mol
LogP6.36
Rot. Bonds11

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (PubChem CID 140592305) has the molecular formula C37H37N2O7S2- and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate
PubChem CID140592305
Molecular FormulaC37H37N2O7S2-
Molecular Weight685.84 g/mol
Exact Mass685.20
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-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(-c4cccc(S(C)(=O)=O)c4)c3)on2)cc1
InChIInChI=1S/C37H38N2O7S2/c1-37(2,3)31-17-15-26(16-18-31)33(21-25-11-13-27(14-12-25)36(40)38-19-20-48(43,44)45)34-24-35(46-39-34)30-9-5-7-28(22-30)29-8-6-10-32(23-29)47(4,41)42/h5-18,22-24,33H,19-21H2,1-4H3,(H,38,40)(H,43,44,45)/p-1
InChIKeyDYCMOKPDRRININ-UHFFFAOYSA-M
XLogP6.36
TPSA146.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 56.36
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 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate (CID 140592305) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-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(-c4cccc(S(C)(=O)=O)c4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
The InChIKey is DYCMOKPDRRININ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H38N2O7S2/c1-37(2,3)31-17-15-26(16-18-31)33(21-25-11-13-27(14-12-25)36(40)38-19-20-48(43,44)45)34-24-35(46-39-34)30-9-5-7-28(22-30)29-8-6-10-32(23-29)47(4,41)42/h5-18,22-24,33H,19-21H2,1-4H3,(H,38,40)(H,43,44,45)/p-1.
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate has a molecular weight of 685.84 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(3-methylsulfonylphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 140592305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).