deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide

C26H34N2O6S — CID 159044435

About deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide

deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide (PubChem CID 159044435) has the molecular formula C26H34N2O6S and a molecular weight of 509.68 g/mol. Its IUPAC name is deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
• PubChem CID: 159044435
• Molecular Formula: C26H34N2O6S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.26
• IUPAC Name: deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
• SMILES: [2H]C([2H])([2H])S(=O)(=O)C([2H])([2H])[C@]([2H])(c1ccc(OC)c(OCC)c1)N1Cc2cccc(NC(=O)C3CC3)c2C1=O.[2H]CC
• InChI: InChI=1S/C24H28N2O6S.C2H6/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15;1-2/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27);1-2H3/t19-;/m1./s1/i3D3,14D2,19D;1D
• InChIKey: JWLYUORMDOMRBI-BFROKTCYSA-N
• XLogP: 4.21
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide?

The IUPAC name of deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide (CID 159044435) is deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide.

What is the SMILES notation for deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide?

The canonical SMILES for deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide is [2H]C([2H])([2H])S(=O)(=O)C([2H])([2H])[C@]([2H])(c1ccc(OC)c(OCC)c1)N1Cc2cccc(NC(=O)C3CC3)c2C1=O.[2H]CC.

What is the InChIKey of deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide?

The InChIKey is JWLYUORMDOMRBI-BFROKTCYSA-N. The full InChI is InChI=1S/C24H28N2O6S.C2H6/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15;1-2/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27);1-2H3/t19-;/m1./s1/i3D3,14D2,19D;1D.

What are the key properties of deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide?

deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 509.68 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 159044435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).