dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate

C16H14F3NO6S2 — CID 1190482

IUPACdimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)OC)c1C
InChIInChI=1S/C16H14F3NO6S2/c1-8-11(13(21)25-2)15(27-12(8)14(22)26-3)28(23,24)20-10-6-4-5-9(7-10)16(17,18)19/h4-7,20H,1-3H3
InChIKeyUMRUFABWYJLSGL-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.45
Rot. Bonds5

About dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate (PubChem CID 1190482) has the molecular formula C16H14F3NO6S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate
PubChem CID1190482
Molecular FormulaC16H14F3NO6S2
Molecular Weight437.42 g/mol
Exact Mass437.02
IUPAC Namedimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)OC)c1C
InChIInChI=1S/C16H14F3NO6S2/c1-8-11(13(21)25-2)15(27-12(8)14(22)26-3)28(23,24)20-10-6-4-5-9(7-10)16(17,18)19/h4-7,20H,1-3H3
InChIKeyUMRUFABWYJLSGL-UHFFFAOYSA-N
XLogP3.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate (CID 1190482) is dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The InChIKey is UMRUFABWYJLSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO6S2/c1-8-11(13(21)25-2)15(27-12(8)14(22)26-3)28(23,24)20-10-6-4-5-9(7-10)16(17,18)19/h4-7,20H,1-3H3.
What are the key properties of dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate has a molecular weight of 437.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).