N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide

C21H22FN3O7S — CID 146403122

About N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 146403122) has the molecular formula C21H22FN3O7S and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 146403122
• Molecular Formula: C21H22FN3O7S
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.12
• IUPAC Name: N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: CCOc1nc([C@H](CS(C)(=O)=O)N2C(=O)c3c(F)ccc(NC(C)=O)c3C2=O)ccc1OC
• InChI: InChI=1S/C21H22FN3O7S/c1-5-32-19-16(31-3)9-8-13(24-19)15(10-33(4,29)30)25-20(27)17-12(22)6-7-14(23-11(2)26)18(17)21(25)28/h6-9,15H,5,10H2,1-4H3,(H,23,26)/t15-/m0/s1
• InChIKey: JWXUNLIXXYNEIY-HNNXBMFYSA-N
• XLogP: 1.97
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide (CID 146403122) is N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide.

What is the SMILES notation for N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide?

The canonical SMILES for N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide is CCOc1nc([C@H](CS(C)(=O)=O)N2C(=O)c3c(F)ccc(NC(C)=O)c3C2=O)ccc1OC.

What is the InChIKey of N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide?

The InChIKey is JWXUNLIXXYNEIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22FN3O7S/c1-5-32-19-16(31-3)9-8-13(24-19)15(10-33(4,29)30)25-20(27)17-12(22)6-7-14(23-11(2)26)18(17)21(25)28/h6-9,15H,5,10H2,1-4H3,(H,23,26)/t15-/m0/s1.

What are the key properties of N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide?

N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 479.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 146403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).