2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H20FNO6S — CID 31804240

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)oc2ccc(F)cc12
InChIInChI=1S/C20H20FNO6S/c1-13-17-12-14(21)4-9-18(17)28-19(13)20(23)27-11-10-26-15-5-7-16(8-6-15)29(24,25)22(2)3/h4-9,12H,10-11H2,1-3H3
InChIKeyDWRFNKCKWOBNRV-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.37
Rot. Bonds7

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 31804240) has the molecular formula C20H20FNO6S and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID31804240
Molecular FormulaC20H20FNO6S
Molecular Weight421.45 g/mol
Exact Mass421.10
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)oc2ccc(F)cc12
InChIInChI=1S/C20H20FNO6S/c1-13-17-12-14(21)4-9-18(17)28-19(13)20(23)27-11-10-26-15-5-7-16(8-6-15)29(24,25)22(2)3/h4-9,12H,10-11H2,1-3H3
InChIKeyDWRFNKCKWOBNRV-UHFFFAOYSA-N
XLogP3.37
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 3241823
CID 3241823
CID 4319354
CID 4319354
CID 2092952
CID 2092952
CID 3240289
CID 3240289
CID 3243996
CID 3243996
CID 3381775
CID 3381775
CID 3240912
CID 3240912
CID 3064772
CID 3064772
CID 7043676
CID 7043676
CID 2458676
CID 2458676
CID 3235597
CID 3235597
CID 3237275
CID 3237275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 31804240) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)oc2ccc(F)cc12.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DWRFNKCKWOBNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO6S/c1-13-17-12-14(21)4-9-18(17)28-19(13)20(23)27-11-10-26-15-5-7-16(8-6-15)29(24,25)22(2)3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 31804240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).