ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate

C13H18FNO4S — CID 107327014

IUPACethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H18FNO4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5H2,1-4H3
InChIKeyNZYOCPASFGLMMS-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.67
Rot. Bonds5

About ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate

ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 107327014) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
PubChem CID107327014
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C13H18FNO4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5H2,1-4H3
InChIKeyNZYOCPASFGLMMS-UHFFFAOYSA-N
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 107326445
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 107328387
N-(1-cyclopropylethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326719
ethyl 2-[(3-amino-5-methylphenyl)sulfonylamino]propanoate
CID 61498508
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]propanoate
CID 47072937
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
methyl (2S)-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61141689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate (CID 107327014) is ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1c(C)cc(F)cc1C.
What is the InChIKey of ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is NZYOCPASFGLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-5-19-13(16)10(4)15-20(17,18)12-8(2)6-11(14)7-9(12)3/h6-7,10,15H,5H2,1-4H3.
What are the key properties of ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate?
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 303.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 107327014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).