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

C11H15FN2O4S — CID 80646487

IUPACmethyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C11H15FN2O4S/c1-6-4-8(13)5-9(10(6)12)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,13H2,1-3H3
InChIKeyNIAIQNJRLXRBCQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.56
Rot. Bonds4

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

methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate (PubChem CID 80646487) has the molecular formula C11H15FN2O4S and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
PubChem CID80646487
Molecular FormulaC11H15FN2O4S
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C11H15FN2O4S/c1-6-4-8(13)5-9(10(6)12)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,13H2,1-3H3
InChIKeyNIAIQNJRLXRBCQ-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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Related Compounds

5-amino-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 80646566
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
5-amino-2-fluoro-3-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 80628123
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
5-amino-2-fluoro-N-[1-(furan-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 80645561
methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
CID 61496754
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate (CID 80646487) is methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is NIAIQNJRLXRBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S/c1-6-4-8(13)5-9(10(6)12)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-2-fluoro-3-methylphenyl)sulfonylamino]propanoate?
methyl 2-[(5-amino-2-fluoro-3-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-2-fluoro-3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 80646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).