2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid

C12H16FNO4S — CID 107326361

IUPAC2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-7-5-10(13)6-8(2)11(7)19(17,18)14(4)9(3)12(15)16/h5-6,9H,1-4H3,(H,15,16)
InChIKeyLSVXCHBPNGKNNL-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds4

About 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid

2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 107326361) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
PubChem CID107326361
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-7-5-10(13)6-8(2)11(7)19(17,18)14(4)9(3)12(15)16/h5-6,9H,1-4H3,(H,15,16)
InChIKeyLSVXCHBPNGKNNL-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327661
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 62626066
N-(1-cyclopropylethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326745
(2S)-2-[(3-fluoro-2,4,6-trimethylphenyl)sulfonyl-methylamino]-N,N-dimethylpropanamide
CID 166282127
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
CID 62627691
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
N-(5-chloropentyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329442

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid (CID 107326361) is 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid is Cc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is LSVXCHBPNGKNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7-5-10(13)6-8(2)11(7)19(17,18)14(4)9(3)12(15)16/h5-6,9H,1-4H3,(H,15,16).
What are the key properties of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid?
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 107326361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).