3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

C11H14FNO4S — CID 20691478

IUPAC3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H14FNO4S/c1-8(11(14)15)7-13(2)18(16,17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyORYOHVVOSKBZKE-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.17
Rot. Bonds5

About 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 20691478) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID20691478
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C11H14FNO4S/c1-8(11(14)15)7-13(2)18(16,17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyORYOHVVOSKBZKE-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[(6-methylsulfonyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 120660361
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
3-[(6-methoxy-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 122072863
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]pentanoic acid
CID 122070155
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-N-methylbenzenesulfonamide
CID 109411515
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 20691478) is 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is CC(CN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ORYOHVVOSKBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-8(11(14)15)7-13(2)18(16,17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 20691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).