ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate

C17H17NO7S — CID 1005954

IUPACethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO7S/c1-2-22-17(19)10-23-13-4-6-14(7-5-13)26(20,21)18-12-3-8-15-16(9-12)25-11-24-15/h3-9,18H,2,10-11H2,1H3
InChIKeyRFICUENEKHNZCX-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.16
Rot. Bonds7

About ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate

ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate (PubChem CID 1005954) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
PubChem CID1005954
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Nameethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO7S/c1-2-22-17(19)10-23-13-4-6-14(7-5-13)26(20,21)18-12-3-8-15-16(9-12)25-11-24-15/h3-9,18H,2,10-11H2,1H3
InChIKeyRFICUENEKHNZCX-UHFFFAOYSA-N
XLogP2.16
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.16
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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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1129998
N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
CID 2384847
N-(3,4-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1004366
N-1,3-benzodioxol-5-yl-5-fluoro-2-methoxybenzenesulfonamide
CID 1508539
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 868942
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethoxybenzenesulfonamide
CID 1076320
N-1,3-benzodioxol-5-yl-3,4-dimethoxybenzenesulfonamide
CID 768991
Methyl {4-[(1,3-benzodioxol-5-ylamino)sulfonyl]phenoxy}acetate
CID 1082971
Methyl (4-{[(2,5-dimethoxyphenyl)amino]sulfonyl}phenoxy)acetate
CID 1314194
N-(1,3-benzodioxol-5-yl)-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 3156714
N-(Benzo[d][1,3]dioxol-5-yl)benzenesulfonamide
CID 774088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate (CID 1005954) is ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
The InChIKey is RFICUENEKHNZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-2-22-17(19)10-23-13-4-6-14(7-5-13)26(20,21)18-12-3-8-15-16(9-12)25-11-24-15/h3-9,18H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate?
ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate has a molecular weight of 379.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]acetate is sourced from PubChem (CID 1005954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).