methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate

C16H14ClNO7S — CID 2210899

IUPACmethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H14ClNO7S/c1-22-16(19)8-23-13-5-3-11(7-12(13)17)26(20,21)18-10-2-4-14-15(6-10)25-9-24-14/h2-7,18H,8-9H2,1H3
InChIKeyQDXWGXGBZRTXDF-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate

methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate (PubChem CID 2210899) has the molecular formula C16H14ClNO7S and a molecular weight of 399.81 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate
PubChem CID2210899
Molecular FormulaC16H14ClNO7S
Molecular Weight399.81 g/mol
Exact Mass399.02
IUPAC Namemethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H14ClNO7S/c1-22-16(19)8-23-13-5-3-11(7-12(13)17)26(20,21)18-10-2-4-14-15(6-10)25-9-24-14/h2-7,18H,8-9H2,1H3
InChIKeyQDXWGXGBZRTXDF-UHFFFAOYSA-N
XLogP2.42
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate (CID 2210899) is methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate?
The InChIKey is QDXWGXGBZRTXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO7S/c1-22-16(19)8-23-13-5-3-11(7-12(13)17)26(20,21)18-10-2-4-14-15(6-10)25-9-24-14/h2-7,18H,8-9H2,1H3.
What are the key properties of methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate?
methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate has a molecular weight of 399.81 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)-2-chlorophenoxy]acetate is sourced from PubChem (CID 2210899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).