(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C19H19Cl2NO6S — CID 32831876

IUPAC(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO6S/c20-14-4-3-13(16(21)10-14)12-28-19(23)2-1-7-22-29(24,25)15-5-6-17-18(11-15)27-9-8-26-17/h3-6,10-11,22H,1-2,7-9,12H2
InChIKeyZJOWIZQKSUYXQY-UHFFFAOYSA-N
MW460.34 g/mol
LogP3.57
Rot. Bonds8

About (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 32831876) has the molecular formula C19H19Cl2NO6S and a molecular weight of 460.34 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID32831876
Molecular FormulaC19H19Cl2NO6S
Molecular Weight460.34 g/mol
Exact Mass459.03
IUPAC Name(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO6S/c20-14-4-3-13(16(21)10-14)12-28-19(23)2-1-7-22-29(24,25)15-5-6-17-18(11-15)27-9-8-26-17/h3-6,10-11,22H,1-2,7-9,12H2
InChIKeyZJOWIZQKSUYXQY-UHFFFAOYSA-N
XLogP3.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2-nitrophenyl)methyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 35521413
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-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55534243
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
[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
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55449486
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 32831876) is (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is ZJOWIZQKSUYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO6S/c20-14-4-3-13(16(21)10-14)12-28-19(23)2-1-7-22-29(24,25)15-5-6-17-18(11-15)27-9-8-26-17/h3-6,10-11,22H,1-2,7-9,12H2.
What are the key properties of (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
(2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 460.34 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 32831876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).