methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride

C13H20ClFN2O4S — CID 120715927

IUPACmethyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl
InChIInChI=1S/C13H19FN2O4S.ClH/c1-3-6-15-7-8-16-21(18,19)12-9-10(14)4-5-11(12)13(17)20-2;/h4-5,9,15-16H,3,6-8H2,1-2H3;1H
InChIKeyIYWSALMSFMHKCQ-UHFFFAOYSA-N
MW354.83 g/mol
LogP1.31
Rot. Bonds8

About methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride

methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (PubChem CID 120715927) has the molecular formula C13H20ClFN2O4S and a molecular weight of 354.83 g/mol. Its IUPAC name is methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
PubChem CID120715927
Molecular FormulaC13H20ClFN2O4S
Molecular Weight354.83 g/mol
Exact Mass354.08
IUPAC Namemethyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl
InChIInChI=1S/C13H19FN2O4S.ClH/c1-3-6-15-7-8-16-21(18,19)12-9-10(14)4-5-11(12)13(17)20-2;/h4-5,9,15-16H,3,6-8H2,1-2H3;1H
InChIKeyIYWSALMSFMHKCQ-UHFFFAOYSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716201
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride (CID 120715927) is methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is CCCNCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl.
What is the InChIKey of methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
The InChIKey is IYWSALMSFMHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S.ClH/c1-3-6-15-7-8-16-21(18,19)12-9-10(14)4-5-11(12)13(17)20-2;/h4-5,9,15-16H,3,6-8H2,1-2H3;1H.
What are the key properties of methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride?
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 120715927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).