methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate

C12H17FN2O4S — CID 79054852

IUPACmethyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1cc(C)cc(F)c1
InChIInChI=1S/C12H17FN2O4S/c1-9-6-10(13)8-11(7-9)14-20(17,18)15(2)5-4-12(16)19-3/h6-8,14H,4-5H2,1-3H3
InChIKeyMSACEDMHJDDFKD-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.29
Rot. Bonds6

About methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate

methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate (PubChem CID 79054852) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate
PubChem CID79054852
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1cc(C)cc(F)c1
InChIInChI=1S/C12H17FN2O4S/c1-9-6-10(13)8-11(7-9)14-20(17,18)15(2)5-4-12(16)19-3/h6-8,14H,4-5H2,1-3H3
InChIKeyMSACEDMHJDDFKD-UHFFFAOYSA-N
XLogP1.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
CID 107571636
methyl 3-[methyl-[(5-methyl-3-pyridinyl)sulfamoyl]amino]propanoate
CID 107584640
methyl 3-[methyl(thiophen-3-ylsulfamoyl)amino]propanoate
CID 66351480
methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate
CID 82798709
methyl 3-[(3-fluoro-5-methylbenzoyl)-methylamino]propanoate
CID 113245544
methyl 3-[methyl-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]amino]propanoate
CID 113433480
methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
CID 81264072
methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
CID 107787368
methyl 3-[methyl-[[3-(4-methylphenyl)-2-oxochromen-6-yl]sulfamoyl]amino]propanoate
CID 177149626
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 3-(N,2,4,6-tetramethylanilino)propanoate
CID 115232284
3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
CID 115376567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate (CID 79054852) is methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1cc(C)cc(F)c1.
What is the InChIKey of methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate?
The InChIKey is MSACEDMHJDDFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-9-6-10(13)8-11(7-9)14-20(17,18)15(2)5-4-12(16)19-3/h6-8,14H,4-5H2,1-3H3.
What are the key properties of methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate has a molecular weight of 304.34 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 79054852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).