methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate

C20H21N3O4S2 — CID 72718646

IUPACmethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-27-20(24)15-6-8-16(9-7-15)29(25,26)21-10-11-23-18(14-4-5-14)13-17(22-23)19-3-2-12-28-19/h2-3,6-9,12-14,21H,4-5,10-11H2,1H3
InChIKeyKEOWSYHPSCYVRI-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.25
Rot. Bonds8

About methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate

methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate (PubChem CID 72718646) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
PubChem CID72718646
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Namemethyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-27-20(24)15-6-8-16(9-7-15)29(25,26)21-10-11-23-18(14-4-5-14)13-17(22-23)19-3-2-12-28-19/h2-3,6-9,12-14,21H,4-5,10-11H2,1H3
InChIKeyKEOWSYHPSCYVRI-UHFFFAOYSA-N
XLogP3.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(N-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 71807786
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 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
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-({2-[5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 72718628
methyl 3-(N-(2-(3,5-dicyclopropyl-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 72718793
4-(N,N-dimethylsulfamoyl)-N-(2-(5-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)benzamide
CID 86266254
N-(2-(5-cyclopropyl-3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-4-(N,N-dimethylsulfamoyl)benzamide
CID 86266290
methyl 3-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 86266427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate (CID 72718646) is methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3cccs3)cc2C2CC2)cc1.
What is the InChIKey of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
The InChIKey is KEOWSYHPSCYVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-27-20(24)15-6-8-16(9-7-15)29(25,26)21-10-11-23-18(14-4-5-14)13-17(22-23)19-3-2-12-28-19/h2-3,6-9,12-14,21H,4-5,10-11H2,1H3.
What are the key properties of methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate?
methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate has a molecular weight of 431.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-cyclopropyl-3-thiophen-2-ylpyrazol-1-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 72718646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).