[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C26H33N3O7S — CID 16556634

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 16556634) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
• PubChem CID: 16556634
• Molecular Formula: C26H33N3O7S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
• SMILES: CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1
• InChI: InChI=1S/C26H33N3O7S/c1-3-29(4-2)37(32,33)20-11-12-22(28-13-7-8-14-28)21(15-20)26(31)35-18-25(30)27-16-19-17-34-23-9-5-6-10-24(23)36-19/h5-6,9-12,15,19H,3-4,7-8,13-14,16-18H2,1-2H3,(H,27,30)
• InChIKey: RXLQAORWRNZHQT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 16556634) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCC2COc3ccccc3O2)c1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?

The InChIKey is RXLQAORWRNZHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-3-29(4-2)37(32,33)20-11-12-22(28-13-7-8-14-28)21(15-20)26(31)35-18-25(30)27-16-19-17-34-23-9-5-6-10-24(23)36-19/h5-6,9-12,15,19H,3-4,7-8,13-14,16-18H2,1-2H3,(H,27,30).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 531.63 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 16556634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).