ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate

C19H18FN3O4S — CID 138994554

IUPACethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FN3O4S/c1-3-27-19(24)14-4-10-17(11-5-14)28(25,26)22-18-12-13(2)21-23(18)16-8-6-15(20)7-9-16/h4-12,22H,3H2,1-2H3
InChIKeyWSXYZFSSWKPVAY-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.30
Rot. Bonds6

About ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate

ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate (PubChem CID 138994554) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
PubChem CID138994554
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FN3O4S/c1-3-27-19(24)14-4-10-17(11-5-14)28(25,26)22-18-12-13(2)21-23(18)16-8-6-15(20)7-9-16/h4-12,22H,3H2,1-2H3
InChIKeyWSXYZFSSWKPVAY-UHFFFAOYSA-N
XLogP3.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate (CID 138994554) is ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
The InChIKey is WSXYZFSSWKPVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-3-27-19(24)14-4-10-17(11-5-14)28(25,26)22-18-12-13(2)21-23(18)16-8-6-15(20)7-9-16/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate?
ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate has a molecular weight of 403.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate is sourced from PubChem (CID 138994554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).