2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide

C35H45N3O12S2 — CID 161229853

About 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide

2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide (PubChem CID 161229853) has the molecular formula C35H45N3O12S2 and a molecular weight of 763.89 g/mol. Its IUPAC name is 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
• PubChem CID: 161229853
• Molecular Formula: C35H45N3O12S2
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.24
• IUPAC Name: 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
• SMILES: CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc(C(N)CS(=O)(=O)CCCS(=O)(=O)CC(N)c2ccc(OC)c(OCC)c2)ccc1OC
• InChI: InChI=1S/C25H38N2O8S2.C10H7NO4/c1-5-34-24-14-18(8-10-22(24)32-3)20(26)16-36(28,29)12-7-13-37(30,31)17-21(27)19-9-11-23(33-4)25(15-19)35-6-2;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h8-11,14-15,20-21H,5-7,12-13,16-17,26-27H2,1-4H3;2-4H,1H3,(H,11,12)
• InChIKey: UYPLTDRSMZTKAO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 229.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide?

The IUPAC name of 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide (CID 161229853) is 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide.

What is the SMILES notation for 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide?

The canonical SMILES for 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide is CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc(C(N)CS(=O)(=O)CCCS(=O)(=O)CC(N)c2ccc(OC)c(OCC)c2)ccc1OC.

What is the InChIKey of 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide?

The InChIKey is UYPLTDRSMZTKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O8S2.C10H7NO4/c1-5-34-24-14-18(8-10-22(24)32-3)20(26)16-36(28,29)12-7-13-37(30,31)17-21(27)19-9-11-23(33-4)25(15-19)35-6-2;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h8-11,14-15,20-21H,5-7,12-13,16-17,26-27H2,1-4H3;2-4H,1H3,(H,11,12).

What are the key properties of 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide?

2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide has a molecular weight of 763.89 g/mol, XLogP of 3.38, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide is sourced from PubChem (CID 161229853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).