[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C19H25N3O7S — CID 55534243

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCC(C)Cc1noc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H25N3O7S/c1-13(2)10-17-21-18(29-22-17)12-28-19(23)4-3-7-20-30(24,25)14-5-6-15-16(11-14)27-9-8-26-15/h5-6,11,13,20H,3-4,7-10,12H2,1-2H3
InChIKeyAMPQEUYITOCMPJ-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.84
Rot. Bonds10

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55534243) has the molecular formula C19H25N3O7S and a molecular weight of 439.49 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55534243
Molecular FormulaC19H25N3O7S
Molecular Weight439.49 g/mol
Exact Mass439.14
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCC(C)Cc1noc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H25N3O7S/c1-13(2)10-17-21-18(29-22-17)12-28-19(23)4-3-7-20-30(24,25)14-5-6-15-16(11-14)27-9-8-26-15/h5-6,11,13,20H,3-4,7-10,12H2,1-2H3
InChIKeyAMPQEUYITOCMPJ-UHFFFAOYSA-N
XLogP1.84
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55522143
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55449486
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 32831876
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
2-(4-propoxyphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322667
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55534243) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is CC(C)Cc1noc(COC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is AMPQEUYITOCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S/c1-13(2)10-17-21-18(29-22-17)12-28-19(23)4-3-7-20-30(24,25)14-5-6-15-16(11-14)27-9-8-26-15/h5-6,11,13,20H,3-4,7-10,12H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 439.49 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55534243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).