2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide

C28H30ClNO7S — CID 54217682

About 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide

2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide (PubChem CID 54217682) has the molecular formula C28H30ClNO7S and a molecular weight of 560.07 g/mol. Its IUPAC name is 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide
• PubChem CID: 54217682
• Molecular Formula: C28H30ClNO7S
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide
• SMILES: CCCc1c(OCC(=O)Nc2cc(CCCS(=O)(=O)c3ccc(Cl)cc3)ccc2O)ccc(C(C)=O)c1O
• InChI: InChI=1S/C28H30ClNO7S/c1-3-5-23-26(14-12-22(18(2)31)28(23)34)37-17-27(33)30-24-16-19(7-13-25(24)32)6-4-15-38(35,36)21-10-8-20(29)9-11-21/h7-14,16,32,34H,3-6,15,17H2,1-2H3,(H,30,33)
• InChIKey: QAISWBYXRFLGEC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
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 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide?

The IUPAC name of 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide (CID 54217682) is 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide.

What is the SMILES notation for 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide?

The canonical SMILES for 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide is CCCc1c(OCC(=O)Nc2cc(CCCS(=O)(=O)c3ccc(Cl)cc3)ccc2O)ccc(C(C)=O)c1O.

What is the InChIKey of 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide?

The InChIKey is QAISWBYXRFLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO7S/c1-3-5-23-26(14-12-22(18(2)31)28(23)34)37-17-27(33)30-24-16-19(7-13-25(24)32)6-4-15-38(35,36)21-10-8-20(29)9-11-21/h7-14,16,32,34H,3-6,15,17H2,1-2H3,(H,30,33).

What are the key properties of 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide?

2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide has a molecular weight of 560.07 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 54217682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).