methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate

C16H12F3N3O4S2 — CID 3853190

IUPACmethyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-12(7-9-27-14)28(24,25)21-10-2-4-11(5-3-10)22-8-6-13(20-22)16(17,18)19/h2-9,21H,1H3
InChIKeyKQRCSFDCDAOEEP-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 3853190) has the molecular formula C16H12F3N3O4S2 and a molecular weight of 431.42 g/mol. Its IUPAC name is methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID3853190
Molecular FormulaC16H12F3N3O4S2
Molecular Weight431.42 g/mol
Exact Mass431.02
IUPAC Namemethyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-12(7-9-27-14)28(24,25)21-10-2-4-11(5-3-10)22-8-6-13(20-22)16(17,18)19/h2-9,21H,1H3
InChIKeyKQRCSFDCDAOEEP-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
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 72139406
methyl 3-(N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamoyl)thiophene-2-carboxylate
CID 71790798
methyl 3-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 71807972
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-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(cyanomethyl)sulfamoyl]thiophene-2-carboxylate
CID 44217719
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-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
CID 18128797
Methyl 3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 35955772
methyl 3-[[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]sulfamoyl]thiophene-2-carboxylate
CID 40042156

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate (CID 3853190) is methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is KQRCSFDCDAOEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S2/c1-26-15(23)14-12(7-9-27-14)28(24,25)21-10-2-4-11(5-3-10)22-8-6-13(20-22)16(17,18)19/h2-9,21H,1H3.
What are the key properties of methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]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-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 3853190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).