N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine

C26H33N3O6S — CID 16649900

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 16649900) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine
• PubChem CID: 16649900
• Molecular Formula: C26H33N3O6S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine
• SMILES: CCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN(CC)CC)o2)cc1
• InChI: InChI=1S/C26H33N3O6S/c1-4-29(5-2)15-7-14-27-25-26(28-24(35-25)19-8-10-20(11-9-19)32-6-3)36(30,31)21-12-13-22-23(18-21)34-17-16-33-22/h8-13,18,27H,4-7,14-17H2,1-3H3
• InChIKey: BVHGZFJULPVLNW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine?

The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine (CID 16649900) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine.

What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine?

The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine is CCOc1ccc(-c2nc(S(=O)(=O)c3ccc4c(c3)OCCO4)c(NCCCN(CC)CC)o2)cc1.

What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine?

The InChIKey is BVHGZFJULPVLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-4-29(5-2)15-7-14-27-25-26(28-24(35-25)19-8-10-20(11-9-19)32-6-3)36(30,31)21-12-13-22-23(18-21)34-17-16-33-22/h8-13,18,27H,4-7,14-17H2,1-3H3.

What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine?

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 515.63 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 16649900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).