methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate

C16H12F3N3O4S2 — CID 35955772

IUPACmethyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-13(5-8-27-14)28(24,25)21-11-9-10(16(17,18)19)3-4-12(11)22-7-2-6-20-22/h2-9,21H,1H3
InChIKeyGXQLHGFQOZYCIX-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 35955772) has the molecular formula C16H12F3N3O4S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID35955772
Molecular FormulaC16H12F3N3O4S2
Molecular Weight431.42 g/mol
Exact Mass431.02
IUPAC Namemethyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-13(5-8-27-14)28(24,25)21-11-9-10(16(17,18)19)3-4-12(11)22-7-2-6-20-22/h2-9,21H,1H3
InChIKeyGXQLHGFQOZYCIX-UHFFFAOYSA-N
XLogP3.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 71808070
5-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 71878330
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 72139406
methyl 3-(N-(2-(3-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 72718543
methyl 3-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 86266427
methyl 4-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 86266428
Methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]sulfamoyl]thiophene-2-carboxylate
CID 59009959
methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate
CID 87306932
Methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
CID 155718001
Methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate
CID 3853190
3-[[2-Pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 8844362
4-[[2-Pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 8844382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate (CID 35955772) is methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is GXQLHGFQOZYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-13(5-8-27-14)28(24,25)21-11-9-10(16(17,18)19)3-4-12(11)22-7-2-6-20-22/h2-9,21H,1H3.
What are the key properties of methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 35955772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).