4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C37H28F6N2O7S — CID 59749952

About 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 59749952) has the molecular formula C37H28F6N2O7S and a molecular weight of 758.69 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 59749952
• Molecular Formula: C37H28F6N2O7S
• Molecular Weight: 758.69 g/mol
• Exact Mass: 758.15
• IUPAC Name: 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NS(=O)(=O)c5ccc(C)cc5)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1
• InChI: InChI=1S/C37H28F6N2O7S/c1-21-3-15-29(16-4-21)53(50,51)45-31-20-26(10-18-33(31)48)35(36(38,39)40,37(41,42)43)25-9-17-32(47)30(19-25)44-34(49)24-7-13-28(14-8-24)52-27-11-5-23(6-12-27)22(2)46/h3-20,45,47-48H,1-2H3,(H,44,49)
• InChIKey: AZWNWTVOEXIETC-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.69
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 59749952) is 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NS(=O)(=O)c5ccc(C)cc5)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1.

What is the InChIKey of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is AZWNWTVOEXIETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F6N2O7S/c1-21-3-15-29(16-4-21)53(50,51)45-31-20-26(10-18-33(31)48)35(36(38,39)40,37(41,42)43)25-9-17-32(47)30(19-25)44-34(49)24-7-13-28(14-8-24)52-27-11-5-23(6-12-27)22(2)46/h3-20,45,47-48H,1-2H3,(H,44,49).

What are the key properties of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 758.69 g/mol, XLogP of 8.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 59749952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).