methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate

C13H17FN2O4S — CID 103833514

IUPACmethyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCN(C)C1
InChIInChI=1S/C13H17FN2O4S/c1-16-6-5-10(8-16)15-21(18,19)12-7-9(14)3-4-11(12)13(17)20-2/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyCROAUTUNFMATON-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.59
Rot. Bonds4

About methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate

methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate (PubChem CID 103833514) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
PubChem CID103833514
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCN(C)C1
InChIInChI=1S/C13H17FN2O4S/c1-16-6-5-10(8-16)15-21(18,19)12-7-9(14)3-4-11(12)13(17)20-2/h3-4,7,10,15H,5-6,8H2,1-2H3
InChIKeyCROAUTUNFMATON-UHFFFAOYSA-N
XLogP0.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
CID 103836299
methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
CID 102919514
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
CID 102919619
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
4-bromo-2-fluoro-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 116528485
methyl 4-fluoro-2-[[(4R)-3-oxo-1,2-oxazolidin-4-yl]sulfamoyl]benzoate
CID 102919579
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate (CID 103833514) is methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCN(C)C1.
What is the InChIKey of methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
The InChIKey is CROAUTUNFMATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-16-6-5-10(8-16)15-21(18,19)12-7-9(14)3-4-11(12)13(17)20-2/h3-4,7,10,15H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate?
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate has a molecular weight of 316.35 g/mol, XLogP of 0.59, 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-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 103833514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).