methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate

C12H16FNO4S2 — CID 103837977

IUPACmethyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCC(C)SC
InChIInChI=1S/C12H16FNO4S2/c1-8(19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)12(15)18-2/h4-6,8,14H,7H2,1-3H3
InChIKeyTXWMEXWTKXILAI-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.64
Rot. Bonds6

About methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate

methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate (PubChem CID 103837977) has the molecular formula C12H16FNO4S2 and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
PubChem CID103837977
Molecular FormulaC12H16FNO4S2
Molecular Weight321.40 g/mol
Exact Mass321.05
IUPAC Namemethyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCC(C)SC
InChIInChI=1S/C12H16FNO4S2/c1-8(19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)12(15)18-2/h4-6,8,14H,7H2,1-3H3
InChIKeyTXWMEXWTKXILAI-UHFFFAOYSA-N
XLogP1.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate (CID 103837977) is methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCC(C)SC.
What is the InChIKey of methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate?
The InChIKey is TXWMEXWTKXILAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S2/c1-8(19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)12(15)18-2/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate?
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate has a molecular weight of 321.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate is sourced from PubChem (CID 103837977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).