ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate

C9H13F2N3O4S — CID 123811667

IUPACethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(S(=O)(=O)N(C)C)c(C(F)F)[nH]1
InChIInChI=1S/C9H13F2N3O4S/c1-4-18-9(15)7-12-5(6(10)11)8(13-7)19(16,17)14(2)3/h6H,4H2,1-3H3,(H,12,13)
InChIKeyVGOSYXMTRKMLEV-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.77
Rot. Bonds5

About ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate

ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate (PubChem CID 123811667) has the molecular formula C9H13F2N3O4S and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate
PubChem CID123811667
Molecular FormulaC9H13F2N3O4S
Molecular Weight297.28 g/mol
Exact Mass297.06
IUPAC Nameethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(S(=O)(=O)N(C)C)c(C(F)F)[nH]1
InChIInChI=1S/C9H13F2N3O4S/c1-4-18-9(15)7-12-5(6(10)11)8(13-7)19(16,17)14(2)3/h6H,4H2,1-3H3,(H,12,13)
InChIKeyVGOSYXMTRKMLEV-UHFFFAOYSA-N
XLogP0.77
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate (CID 123811667) is ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate is CCOC(=O)c1nc(S(=O)(=O)N(C)C)c(C(F)F)[nH]1.
What is the InChIKey of ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate?
The InChIKey is VGOSYXMTRKMLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4S/c1-4-18-9(15)7-12-5(6(10)11)8(13-7)19(16,17)14(2)3/h6H,4H2,1-3H3,(H,12,13).
What are the key properties of ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate?
ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-4-(dimethylsulfamoyl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 123811667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).