methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate

C12H16F2N2O4S — CID 82798709

IUPACmethyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C12H16F2N2O4S/c1-8-4-5-9(13)12(11(8)14)15-21(18,19)16(2)7-6-10(17)20-3/h4-5,15H,6-7H2,1-3H3
InChIKeyJZFAZQZAOSJHQE-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.42
Rot. Bonds6

About methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate

methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate (PubChem CID 82798709) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate
PubChem CID82798709
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Namemethyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1c(F)ccc(C)c1F
InChIInChI=1S/C12H16F2N2O4S/c1-8-4-5-9(13)12(11(8)14)15-21(18,19)16(2)7-6-10(17)20-3/h4-5,15H,6-7H2,1-3H3
InChIKeyJZFAZQZAOSJHQE-UHFFFAOYSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methyl-[(4-methyl-1H-pyrazol-5-yl)sulfamoyl]amino]propanoate
CID 113433480
methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate
CID 79054852
methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
CID 107571636
methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
CID 81264072
methyl 3-[methyl(thiophen-3-ylsulfamoyl)amino]propanoate
CID 66351480
methyl 2-(2,6-difluoro-3-methylanilino)acetate
CID 82818418
methyl 3-[methyl-[(5-methyl-3-pyridinyl)sulfamoyl]amino]propanoate
CID 107584640
methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
CID 107787368
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
CID 107229626
methyl 3-[methyl(1,2-oxazol-5-ylmethylsulfamoyl)amino]propanoate
CID 104600365
methyl 3-[methyl-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]amino]propanoate
CID 113251862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate (CID 82798709) is methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1c(F)ccc(C)c1F.
What is the InChIKey of methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate?
The InChIKey is JZFAZQZAOSJHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c1-8-4-5-9(13)12(11(8)14)15-21(18,19)16(2)7-6-10(17)20-3/h4-5,15H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate has a molecular weight of 322.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 82798709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).