methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate

C12H11FN2O4S — CID 102919571

IUPACmethyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)Nn1cccc1
InChIInChI=1S/C12H11FN2O4S/c1-19-12(16)10-5-4-9(13)8-11(10)20(17,18)14-15-6-2-3-7-15/h2-8,14H,1H3
InChIKeyPPMITFSBFMBFQC-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.35
Rot. Bonds4

About methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate

methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate (PubChem CID 102919571) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
PubChem CID102919571
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Namemethyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)Nn1cccc1
InChIInChI=1S/C12H11FN2O4S/c1-19-12(16)10-5-4-9(13)8-11(10)20(17,18)14-15-6-2-3-7-15/h2-8,14H,1H3
InChIKeyPPMITFSBFMBFQC-UHFFFAOYSA-N
XLogP1.35
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
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methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
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methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
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methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
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methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
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methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
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methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
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methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
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CID 103837921

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate (CID 102919571) is methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)Nn1cccc1.
What is the InChIKey of methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate?
The InChIKey is PPMITFSBFMBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c1-19-12(16)10-5-4-9(13)8-11(10)20(17,18)14-15-6-2-3-7-15/h2-8,14H,1H3.
What are the key properties of methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate has a molecular weight of 298.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate is sourced from PubChem (CID 102919571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).