methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate

C18H18FN3O4S2 — CID 42892389

IUPACmethyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H18FN3O4S2/c1-11(21-28(24,25)16-8-9-27-17(16)18(23)26-3)15-10-20-22(12(15)2)14-6-4-13(19)5-7-14/h4-11,21H,1-3H3
InChIKeyYHKXIBUISVDDNF-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate

methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 42892389) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate
PubChem CID42892389
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC Namemethyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H18FN3O4S2/c1-11(21-28(24,25)16-8-9-27-17(16)18(23)26-3)15-10-20-22(12(15)2)14-6-4-13(19)5-7-14/h4-11,21H,1-3H3
InChIKeyYHKXIBUISVDDNF-UHFFFAOYSA-N
XLogP3.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)sulfonyl]-2-thiophenecarboxylate
CID 24791271
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
[3-(Dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2438260
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-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 72718543
methyl 4-(N-(2-(5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 72718646
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate (CID 42892389) is methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is YHKXIBUISVDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c1-11(21-28(24,25)16-8-9-27-17(16)18(23)26-3)15-10-20-22(12(15)2)14-6-4-13(19)5-7-14/h4-11,21H,1-3H3.
What are the key properties of methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 42892389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).