3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C12H15F2NO4S — CID 62826867

IUPAC3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-3-15(7-8(2)12(16)17)20(18,19)11-5-9(13)4-10(14)6-11/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyGFLXJVYLZHBUAC-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.70
Rot. Bonds6

About 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62826867) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID62826867
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-3-15(7-8(2)12(16)17)20(18,19)11-5-9(13)4-10(14)6-11/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyGFLXJVYLZHBUAC-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62826868
3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid
CID 62826691
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
CID 82838542
3-amino-N-ethyl-5-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 113468559
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
3-[cyclopropylsulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 64552405

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 62826867) is 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is GFLXJVYLZHBUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-3-15(7-8(2)12(16)17)20(18,19)11-5-9(13)4-10(14)6-11/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62826867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).