methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate

C11H15FN2O4S — CID 79896139

IUPACmethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C11H15FN2O4S/c1-6-9(12)4-8(13)5-10(6)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,13H2,1-3H3
InChIKeyMZISDSIVUMAFEO-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.56
Rot. Bonds4

About methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate

methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate (PubChem CID 79896139) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
PubChem CID79896139
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C11H15FN2O4S/c1-6-9(12)4-8(13)5-10(6)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,13H2,1-3H3
InChIKeyMZISDSIVUMAFEO-UHFFFAOYSA-N
XLogP0.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate (CID 79896139) is methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
The InChIKey is MZISDSIVUMAFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-6-9(12)4-8(13)5-10(6)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,13H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate?
methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 290.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 79896139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).