3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate

C25H30N3O7S- — CID 135370014

About 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate

3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate (PubChem CID 135370014) has the molecular formula C25H30N3O7S- and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
• PubChem CID: 135370014
• Molecular Formula: C25H30N3O7S-
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
• SMILES: CCOc1cc(C(CCS(=O)[O-])N2C(=O)c3cccc(NC(=O)CCN(C)C)c3C2=O)ccc1OC
• InChI: InChI=1S/C25H31N3O7S/c1-5-35-21-15-16(9-10-20(21)34-4)19(12-14-36(32)33)28-24(30)17-7-6-8-18(23(17)25(28)31)26-22(29)11-13-27(2)3/h6-10,15,19H,5,11-14H2,1-4H3,(H,26,29)(H,32,33)/p-1
• InChIKey: UYDPBTBDZWWLIX-UHFFFAOYSA-M
• XLogP: 2.59
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate?

The IUPAC name of 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate (CID 135370014) is 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate.

What is the SMILES notation for 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate?

The canonical SMILES for 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate is CCOc1cc(C(CCS(=O)[O-])N2C(=O)c3cccc(NC(=O)CCN(C)C)c3C2=O)ccc1OC.

What is the InChIKey of 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate?

The InChIKey is UYDPBTBDZWWLIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N3O7S/c1-5-35-21-15-16(9-10-20(21)34-4)19(12-14-36(32)33)28-24(30)17-7-6-8-18(23(17)25(28)31)26-22(29)11-13-27(2)3/h6-10,15,19H,5,11-14H2,1-4H3,(H,26,29)(H,32,33)/p-1.

What are the key properties of 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate?

3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate has a molecular weight of 516.60 g/mol, XLogP of 2.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate is sourced from PubChem (CID 135370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).