2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide

C26H36N2O6S — CID 3359218

IUPAC2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C26H36N2O6S/c1-5-7-19(3)27-25(29)17-33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyYYCHPGKSQKIZSV-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.89
Rot. Bonds14

About 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide

2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide (PubChem CID 3359218) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide
PubChem CID3359218
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Name2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C26H36N2O6S/c1-5-7-19(3)27-25(29)17-33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyYYCHPGKSQKIZSV-UHFFFAOYSA-N
XLogP3.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide (CID 3359218) is 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide is CCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide?
The InChIKey is YYCHPGKSQKIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-5-7-19(3)27-25(29)17-33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-18-26(30)28-20(4)8-6-2/h9-16,19-20H,5-8,17-18H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide?
2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide has a molecular weight of 504.65 g/mol, XLogP of 3.89, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-2-(pentan-2-ylamino)ethoxy]phenyl]sulfonylphenoxy]-N-pentan-2-ylacetamide is sourced from PubChem (CID 3359218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).