ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate

C12H17FN2O4S — CID 107325674

IUPACethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-19-10(16)6-15-20(17,18)12-7(2)5-9(13)11(14)8(12)3/h5,15H,4,6,14H2,1-3H3
InChIKeyWOMWYDSQGCDVJL-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate

ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate (PubChem CID 107325674) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate
PubChem CID107325674
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1c(C)cc(F)c(N)c1C
InChIInChI=1S/C12H17FN2O4S/c1-4-19-10(16)6-15-20(17,18)12-7(2)5-9(13)11(14)8(12)3/h5,15H,4,6,14H2,1-3H3
InChIKeyWOMWYDSQGCDVJL-UHFFFAOYSA-N
XLogP0.87
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.87
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

2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 107325645
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
3-amino-4-fluoro-N-[(2R)-2-hydroxypropyl]-2,6-dimethylbenzenesulfonamide
CID 107326349
ethyl 2-[(3-amino-5-fluorophenyl)sulfonylamino]acetate
CID 63321745
3-amino-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107325687
3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095532
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
3-amino-4-fluoro-2,6-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 107325821
ethyl 2-[(2-amino-4-chlorophenyl)sulfonylamino]acetate
CID 60812241
3-amino-N-(2-cyclopropyl-2-hydroxyethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325826
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate (CID 107325674) is ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1c(C)cc(F)c(N)c1C.
What is the InChIKey of ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is WOMWYDSQGCDVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-4-19-10(16)6-15-20(17,18)12-7(2)5-9(13)11(14)8(12)3/h5,15H,4,6,14H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate?
ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 304.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 107325674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).