methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate

C17H20FNO6S2 — CID 69416277

IUPACmethyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate
SMILESCOCOC(CN(C)S(=O)(=O)c1ccsc1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO6S2/c1-19(27(21,22)15-8-9-26-16(15)17(20)24-3)10-14(25-11-23-2)12-4-6-13(18)7-5-12/h4-9,14H,10-11H2,1-3H3
InChIKeyGNOABTALJKPOFS-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.66
Rot. Bonds9

About methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate

methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate (PubChem CID 69416277) has the molecular formula C17H20FNO6S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate
PubChem CID69416277
Molecular FormulaC17H20FNO6S2
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC Namemethyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate
SMILESCOCOC(CN(C)S(=O)(=O)c1ccsc1C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO6S2/c1-19(27(21,22)15-8-9-26-16(15)17(20)24-3)10-14(25-11-23-2)12-4-6-13(18)7-5-12/h4-9,14H,10-11H2,1-3H3
InChIKeyGNOABTALJKPOFS-UHFFFAOYSA-N
XLogP2.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate (CID 69416277) is methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate is COCOC(CN(C)S(=O)(=O)c1ccsc1C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is GNOABTALJKPOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO6S2/c1-19(27(21,22)15-8-9-26-16(15)17(20)24-3)10-14(25-11-23-2)12-4-6-13(18)7-5-12/h4-9,14H,10-11H2,1-3H3.
What are the key properties of methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-fluorophenyl)-2-(methoxymethoxy)ethyl]-methylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 69416277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).