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

C21H22ClN3O7S — CID 146403145

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

N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 146403145) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 146403145
• Molecular Formula: C21H22ClN3O7S
• Molecular Weight: 495.94 g/mol
• Exact Mass: 495.09
• IUPAC Name: N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: CCOc1nc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(Cl)ccc(NC(C)=O)c3C2=O)ccc1OC
• InChI: InChI=1S/C21H22ClN3O7S/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-/m1/s1
• InChIKey: XQLHHDIMZKOPCV-OAHLLOKOSA-N
• XLogP: 2.48
• 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	495.94
LogP ≤ 5	2.48
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-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 146403145) is N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide.

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

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

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

The InChIKey is XQLHHDIMZKOPCV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/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-/m1/s1.

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

N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 495.94 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 146403145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).