methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

C21H18F3NO4S2 — CID 2811382

IUPACmethyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C21H18F3NO4S2/c1-13(14-6-4-3-5-7-14)25-31(27,28)16-10-8-15(9-11-16)17-12-18(20(26)29-2)30-19(17)21(22,23)24/h3-13,25H,1-2H3
InChIKeyIQAUKEMFUGJOIC-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.26
Rot. Bonds6

About methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2811382) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2811382
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC Namemethyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C21H18F3NO4S2/c1-13(14-6-4-3-5-7-14)25-31(27,28)16-10-8-15(9-11-16)17-12-18(20(26)29-2)30-19(17)21(22,23)24/h3-13,25H,1-2H3
InChIKeyIQAUKEMFUGJOIC-UHFFFAOYSA-N
XLogP5.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2811382) is methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is IQAUKEMFUGJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c1-13(14-6-4-3-5-7-14)25-31(27,28)16-10-8-15(9-11-16)17-12-18(20(26)29-2)30-19(17)21(22,23)24/h3-13,25H,1-2H3.
What are the key properties of methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-phenylethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2811382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).