2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide

C20H27N5O5S — CID 42439652

IUPAC2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
SMILESCOc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N5O5S/c1-29-17-6-2-3-7-18(17)30-16-19(26)21-10-5-15-31(27,28)25-13-11-24(12-14-25)20-22-8-4-9-23-20/h2-4,6-9H,5,10-16H2,1H3,(H,21,26)
InChIKeyWKQFKDKZYGESJC-UHFFFAOYSA-N
MW449.53 g/mol
LogP0.52
Rot. Bonds10

About 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide

2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide (PubChem CID 42439652) has the molecular formula C20H27N5O5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
PubChem CID42439652
Molecular FormulaC20H27N5O5S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
SMILESCOc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H27N5O5S/c1-29-17-6-2-3-7-18(17)30-16-19(26)21-10-5-15-31(27,28)25-13-11-24(12-14-25)20-22-8-4-9-23-20/h2-4,6-9H,5,10-16H2,1H3,(H,21,26)
InChIKeyWKQFKDKZYGESJC-UHFFFAOYSA-N
XLogP0.52
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?
The IUPAC name of 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide (CID 42439652) is 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide.
What is the SMILES notation for 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?
The canonical SMILES for 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide is COc1ccccc1OCC(=O)NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?
The InChIKey is WKQFKDKZYGESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S/c1-29-17-6-2-3-7-18(17)30-16-19(26)21-10-5-15-31(27,28)25-13-11-24(12-14-25)20-22-8-4-9-23-20/h2-4,6-9H,5,10-16H2,1H3,(H,21,26).
What are the key properties of 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?
2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 0.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide is sourced from PubChem (CID 42439652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).