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

C19H15F3N2O4S2 — CID 2811378

IUPACmethyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)12-5-7-14(8-6-12)30(26,27)24-11-13-4-2-3-9-23-13/h2-10,24H,11H2,1H3
InChIKeyOIAIFBAWEQRNFX-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.09
Rot. Bonds6

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

methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2811378) has the molecular formula C19H15F3N2O4S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2811378
Molecular FormulaC19H15F3N2O4S2
Molecular Weight456.47 g/mol
Exact Mass456.04
IUPAC Namemethyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)12-5-7-14(8-6-12)30(26,27)24-11-13-4-2-3-9-23-13/h2-10,24H,11H2,1H3
InChIKeyOIAIFBAWEQRNFX-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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Related Compounds

US10807974, Example 158
CID 130358206
4-[(3-Methyl-1-benzothiophen-2-yl)-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 131635698
5-Phenyl-3-(5-trifluoromethyl-pyridine-2-sulfonylamino)-thiophene-2-carboxylic acid
CID 10137405
5-Ethoxycarbonyl-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988507
3-{[(5-Pyridin-2-yl-2-thienyl)sulfonyl]amino}benzoic acid
CID 56942025
3-(3-Methyl-2-thienyl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid
CID 56874864
Methyl 4-fluoro-3-{[(pyridin-3-ylmethyl)amino]sulfonyl}-1-benzothiophene-2-carboxylate
CID 16956763
Methyl 4-[4-(pyridin-4-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
CID 2811380
Methyl 4-fluoro-3-[(pyridin-2-ylmethyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16956762
Methyl 4-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-5-methylthiophene-2-carboxylate
CID 24875780
Methyl 4-((4-fluoro-N-(1-(pyridin-2-yl)propyl)phenylsulfonamido)methyl)benzoate
CID 56953421
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]pyridin-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2811378) is methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)NCc3ccccn3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is OIAIFBAWEQRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S2/c1-28-18(25)16-10-15(17(29-16)19(20,21)22)12-5-7-14(8-6-12)30(26,27)24-11-13-4-2-3-9-23-13/h2-10,24H,11H2,1H3.
What are the key properties of methyl 4-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-(pyridin-2-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-2-ylmethylsulfamoyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).