(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane

C48H65N5O15S2 — CID 159388969

About (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane

(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane (PubChem CID 159388969) has the molecular formula C48H65N5O15S2 and a molecular weight of 1019.22 g/mol. Its IUPAC name is (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane.

Molecular Properties

• Compound Name: (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
• PubChem CID: 159388969
• Molecular Formula: C48H65N5O15S2
• Molecular Weight: 1019.22 g/mol
• Exact Mass: 1018.41
• IUPAC Name: (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
• SMILES: C.CC(=O)Nc1cccc2c1C(=O)OC2=O.CCN.[2H]C.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1C(=O)c2cccc(NC(C)=O)c2C1=O.[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C22H24N2O7S.C12H19NO4S.C10H7NO4.C2H7N.2CH4/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;1-2-3;;/h6-11,17H,5,12H2,1-4H3,(H,23,25);5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);2-3H2,1H3;2*1H4/t17-;10-;;;;/m11..../s1/i17D;10D;;;1D
• InChIKey: LLWFYMCEINSJKL-JEYWOSNDSA-N
• XLogP: 5.77
• TPSA: 296.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.22
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane?

The IUPAC name of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane (CID 159388969) is (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane.

What is the SMILES notation for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane?

The canonical SMILES for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane is C.CC(=O)Nc1cccc2c1C(=O)OC2=O.CCN.[2H]C.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1C(=O)c2cccc(NC(C)=O)c2C1=O.[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.

What is the InChIKey of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane?

The InChIKey is LLWFYMCEINSJKL-JEYWOSNDSA-N. The full InChI is InChI=1S/C22H24N2O7S.C12H19NO4S.C10H7NO4.C2H7N.2CH4/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;1-2-3;;/h6-11,17H,5,12H2,1-4H3,(H,23,25);5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);2-3H2,1H3;2*1H4/t17-;10-;;;;/m11..../s1/i17D;10D;;;1D;.

What are the key properties of (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane?

(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane has a molecular weight of 1019.22 g/mol, XLogP of 5.77, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane is sourced from PubChem (CID 159388969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).