methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

C19H15F3N2O4S2 — CID 2811380

IUPACmethyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)13-2-4-14(5-3-13)30(26,27)24-11-12-6-8-23-9-7-12/h2-10,24H,11H2,1H3
InChIKeyNQGJWQZGQOFXFZ-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.09
Rot. Bonds6

About methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2811380) has the molecular formula C19H15F3N2O4S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2811380
Molecular FormulaC19H15F3N2O4S2
Molecular Weight456.47 g/mol
Exact Mass456.04
IUPAC Namemethyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)13-2-4-14(5-3-13)30(26,27)24-11-12-6-8-23-9-7-12/h2-10,24H,11H2,1H3
InChIKeyNQGJWQZGQOFXFZ-UHFFFAOYSA-N
XLogP4.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2811380) is methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is NQGJWQZGQOFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)13-2-4-14(5-3-13)30(26,27)24-11-12-6-8-23-9-7-12/h2-10,24H,11H2,1H3.
What are the key properties of methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2811380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).