2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide

C14H14IN3O5S — CID 57038892

IUPAC2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CC(Oc1ccc(Oc2ncc(I)cn2)cc1)C(N)=O
InChIInChI=1S/C14H14IN3O5S/c1-24(20,21)8-12(13(16)19)22-10-2-4-11(5-3-10)23-14-17-6-9(15)7-18-14/h2-7,12H,8H2,1H3,(H2,16,19)
InChIKeyQLUUSRWZRKRURK-UHFFFAOYSA-N
MW463.25 g/mol
LogP1.15
Rot. Bonds7

About 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide

2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide (PubChem CID 57038892) has the molecular formula C14H14IN3O5S and a molecular weight of 463.25 g/mol. Its IUPAC name is 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide
PubChem CID57038892
Molecular FormulaC14H14IN3O5S
Molecular Weight463.25 g/mol
Exact Mass462.97
IUPAC Name2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CC(Oc1ccc(Oc2ncc(I)cn2)cc1)C(N)=O
InChIInChI=1S/C14H14IN3O5S/c1-24(20,21)8-12(13(16)19)22-10-2-4-11(5-3-10)23-14-17-6-9(15)7-18-14/h2-7,12H,8H2,1H3,(H2,16,19)
InChIKeyQLUUSRWZRKRURK-UHFFFAOYSA-N
XLogP1.15
TPSA121.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide?
The IUPAC name of 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide (CID 57038892) is 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide.
What is the SMILES notation for 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide?
The canonical SMILES for 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide is CS(=O)(=O)CC(Oc1ccc(Oc2ncc(I)cn2)cc1)C(N)=O.
What is the InChIKey of 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide?
The InChIKey is QLUUSRWZRKRURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O5S/c1-24(20,21)8-12(13(16)19)22-10-2-4-11(5-3-10)23-14-17-6-9(15)7-18-14/h2-7,12H,8H2,1H3,(H2,16,19).
What are the key properties of 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide?
2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide has a molecular weight of 463.25 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iodopyrimidin-2-yl)oxyphenoxy]-3-methylsulfonylpropanamide is sourced from PubChem (CID 57038892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).