methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate

C17H17N3O4S2 — CID 86266428

IUPACmethyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-24-17(21)13-2-4-15(5-3-13)26(22,23)18-8-10-20-9-6-16(19-20)14-7-11-25-12-14/h2-7,9,11-12,18H,8,10H2,1H3
InChIKeyWBYUSLWYMAOZOD-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.38
Rot. Bonds7

About methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate

methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate (PubChem CID 86266428) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
PubChem CID86266428
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Namemethyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-24-17(21)13-2-4-15(5-3-13)26(22,23)18-8-10-20-9-6-16(19-20)14-7-11-25-12-14/h2-7,9,11-12,18H,8,10H2,1H3
InChIKeyWBYUSLWYMAOZOD-UHFFFAOYSA-N
XLogP2.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.38
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
[3-(Dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2438260
methyl 3-(1-methyl-1H-pyrazole-3-amido)-5-phenylthiophene-2-carboxylate
CID 25284689
methyl 3-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamido)benzoate
CID 44044763
methyl 2-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamido)benzoate
CID 45503144
methyl 3-(N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamoyl)thiophene-2-carboxylate
CID 71790798
methyl 4-(N-((1-methyl-1H-pyrrol-2-yl)methyl)-N-(thiophen-2-ylmethyl)sulfamoyl)benzoate
CID 71796661
methyl 3-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 71807972
methyl 4-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 71807977
methyl 4-((2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)carbamoyl)benzoate
CID 71808131
methyl 3-(N-((1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 71808356
methyl 4-(N-((1-cyclopentyl-5-cyclopropyl-1H-pyrazol-3-yl)methyl)sulfamoyl)benzoate
CID 71808725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate (CID 86266428) is methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2ccc(-c3ccsc3)n2)cc1.
What is the InChIKey of methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The InChIKey is WBYUSLWYMAOZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-24-17(21)13-2-4-15(5-3-13)26(22,23)18-8-10-20-9-6-16(19-20)14-7-11-25-12-14/h2-7,9,11-12,18H,8,10H2,1H3.
What are the key properties of methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate has a molecular weight of 391.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-thiophen-3-ylpyrazol-1-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 86266428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).