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

C16H20F3NO6S2 — CID 42887159

IUPACdimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NC2CCCC(C(F)(F)F)C2)c(C(=O)OC)c1C
InChIInChI=1S/C16H20F3NO6S2/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/h9-10,20H,4-7H2,1-3H3
InChIKeyJNZGAXCNVOGWEO-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.03
Rot. Bonds5

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

dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate (PubChem CID 42887159) has the molecular formula C16H20F3NO6S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate
PubChem CID42887159
Molecular FormulaC16H20F3NO6S2
Molecular Weight443.47 g/mol
Exact Mass443.07
IUPAC Namedimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NC2CCCC(C(F)(F)F)C2)c(C(=O)OC)c1C
InChIInChI=1S/C16H20F3NO6S2/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/h9-10,20H,4-7H2,1-3H3
InChIKeyJNZGAXCNVOGWEO-UHFFFAOYSA-N
XLogP3.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Dimethyl 5-[(benzylamino)sulfonyl]-3-methyl-2,4-thiophenedicarboxylate
CID 1186218
2-[3,5-Bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]propanoic acid
CID 3812045
Dimethyl 3-methyl-5-(2-methylpiperidin-1-yl)sulfonylthiophene-2,4-dicarboxylate
CID 3478767
Dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate
CID 4187000
Dimethyl 5-[(2-fluorophenyl)methylsulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 8319186
dimethyl 5-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 8323179
dimethyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 8323180
Dimethyl 5-[2-(4-fluorophenyl)ethylsulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 8470449
Dimethyl 5-[(4-fluorophenyl)methylsulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 8470567
Dimethyl 5-[2-(2-fluorophenyl)ethylsulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 9300951
dimethyl 3-methyl-5-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate
CID 40137401
dimethyl 3-methyl-5-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate
CID 40137402

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate (CID 42887159) is dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]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)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate?
The InChIKey is JNZGAXCNVOGWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO6S2/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/h9-10,20H,4-7H2,1-3H3.
What are the key properties of dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[3-(trifluoromethyl)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.03, 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)cyclohexyl]sulfamoyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 42887159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).