methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

C12H19NO5S — CID 2742994

IUPACmethyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H19NO5S/c1-7-9(11(14)17-6)10(8(2)18-7)19(15,16)13-12(3,4)5/h13H,1-6H3
InChIKeyHQHROBHQSMRVHH-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate

methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (PubChem CID 2742994) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
PubChem CID2742994
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namemethyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C12H19NO5S/c1-7-9(11(14)17-6)10(8(2)18-7)19(15,16)13-12(3,4)5/h13H,1-6H3
InChIKeyHQHROBHQSMRVHH-UHFFFAOYSA-N
XLogP1.76
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate (CID 2742994) is methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
The InChIKey is HQHROBHQSMRVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-7-9(11(14)17-6)10(8(2)18-7)19(15,16)13-12(3,4)5/h13H,1-6H3.
What are the key properties of methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate?
methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylsulfamoyl)-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2742994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).