methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride

C12H16ClFN2O4S — CID 119967312

IUPACmethyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NC1CCNC1.Cl
InChIInChI=1S/C12H15FN2O4S.ClH/c1-19-12(16)11-9(13)3-2-4-10(11)20(17,18)15-8-5-6-14-7-8;/h2-4,8,14-15H,5-7H2,1H3;1H
InChIKeyXUPXCCQEWXEPQG-UHFFFAOYSA-N
MW338.79 g/mol
LogP0.67
Rot. Bonds4

About methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride

methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride (PubChem CID 119967312) has the molecular formula C12H16ClFN2O4S and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride
PubChem CID119967312
Molecular FormulaC12H16ClFN2O4S
Molecular Weight338.79 g/mol
Exact Mass338.05
IUPAC Namemethyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NC1CCNC1.Cl
InChIInChI=1S/C12H15FN2O4S.ClH/c1-19-12(16)11-9(13)3-2-4-10(11)20(17,18)15-8-5-6-14-7-8;/h2-4,8,14-15H,5-7H2,1H3;1H
InChIKeyXUPXCCQEWXEPQG-UHFFFAOYSA-N
XLogP0.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-fluoro-6-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 120724853
3-fluoro-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119966783
methyl 2-fluoro-6-(2-piperidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119979747
methyl 2-(piperidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119964550
2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686087
2,6-difluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689143
2,3,4-trifluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068837
3-bromo-2-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 120707591
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
methyl 2-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-6-fluorobenzoate
CID 119986529
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride?
The IUPAC name of methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride (CID 119967312) is methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride?
The canonical SMILES for methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride is COC(=O)c1c(F)cccc1S(=O)(=O)NC1CCNC1.Cl.
What is the InChIKey of methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride?
The InChIKey is XUPXCCQEWXEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S.ClH/c1-19-12(16)11-9(13)3-2-4-10(11)20(17,18)15-8-5-6-14-7-8;/h2-4,8,14-15H,5-7H2,1H3;1H.
What are the key properties of methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride?
methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride has a molecular weight of 338.79 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(pyrrolidin-3-ylsulfamoyl)benzoate;hydrochloride is sourced from PubChem (CID 119967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).