dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate

C22H18F3NO6S — CID 23370571

IUPACdimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1
InChIInChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)11-17(13-3-7-15(8-4-13)22(23,24)25)18(12-21)14-5-9-16(10-6-14)33(26,29)30/h3-12H,1-2H3,(H2,26,29,30)
InChIKeyHSEUPTAXKUKNQR-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.17
Rot. Bonds5

About dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate

dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate (PubChem CID 23370571) has the molecular formula C22H18F3NO6S and a molecular weight of 481.45 g/mol. Its IUPAC name is dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
PubChem CID23370571
Molecular FormulaC22H18F3NO6S
Molecular Weight481.45 g/mol
Exact Mass481.08
IUPAC Namedimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1
InChIInChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)11-17(13-3-7-15(8-4-13)22(23,24)25)18(12-21)14-5-9-16(10-6-14)33(26,29)30/h3-12H,1-2H3,(H2,26,29,30)
InChIKeyHSEUPTAXKUKNQR-UHFFFAOYSA-N
XLogP3.17
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate (CID 23370571) is dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1.
What is the InChIKey of dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
The InChIKey is HSEUPTAXKUKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO6S/c1-31-19(27)21(20(28)32-2)11-17(13-3-7-15(8-4-13)22(23,24)25)18(12-21)14-5-9-16(10-6-14)33(26,29)30/h3-12H,1-2H3,(H2,26,29,30).
What are the key properties of dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate?
dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate has a molecular weight of 481.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-sulfamoylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 23370571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).