N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide

C24H25FN2O7S — CID 153454940

About N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide

N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 153454940) has the molecular formula C24H25FN2O7S and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 153454940
• Molecular Formula: C24H25FN2O7S
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide
• SMILES: [2H]C([2H])([2H])Oc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(F)ccc(NC(=O)C4CC4)c3C2=O)cc1OCC
• InChI: InChI=1S/C24H25FN2O7S/c1-4-34-19-11-14(7-10-18(19)33-2)17(12-35(3,31)32)27-23(29)20-15(25)8-9-16(21(20)24(27)30)26-22(28)13-5-6-13/h7-11,13,17H,4-6,12H2,1-3H3,(H,26,28)/t17-/m1/s1/i2D3
• InChIKey: SBZHDKCLDRMLBY-NVNSKBCASA-N
• XLogP: 2.96
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide (CID 153454940) is N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide is [2H]C([2H])([2H])Oc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(F)ccc(NC(=O)C4CC4)c3C2=O)cc1OCC.

What is the InChIKey of N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is SBZHDKCLDRMLBY-NVNSKBCASA-N. The full InChI is InChI=1S/C24H25FN2O7S/c1-4-34-19-11-14(7-10-18(19)33-2)17(12-35(3,31)32)27-23(29)20-15(25)8-9-16(21(20)24(27)30)26-22(28)13-5-6-13/h7-11,13,17H,4-6,12H2,1-3H3,(H,26,28)/t17-/m1/s1/i2D3.

What are the key properties of N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide?

N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 507.55 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-[3-ethoxy-4-(trideuteriomethoxy)phenyl]-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 153454940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).