3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H13F2NO5S — CID 122071452

IUPAC3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(F)c(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO5S/c1-6-3-8(13)9(4-7(6)12)20(18,19)14-5-11(2,17)10(15)16/h3-4,14,17H,5H2,1-2H3,(H,15,16)
InChIKeySDWXXYMSWOCJRJ-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.39
Rot. Bonds5

About 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071452) has the molecular formula C11H13F2NO5S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071452
Molecular FormulaC11H13F2NO5S
Molecular Weight309.29 g/mol
Exact Mass309.05
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(F)c(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C11H13F2NO5S/c1-6-3-8(13)9(4-7(6)12)20(18,19)14-5-11(2,17)10(15)16/h3-4,14,17H,5H2,1-2H3,(H,15,16)
InChIKeySDWXXYMSWOCJRJ-UHFFFAOYSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
3-[(5-bromo-2-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071383
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071621
3-[(2-bromo-5-chlorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071549
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071454
2-[(2,5-difluoro-4-methylphenyl)sulfonylamino]oxy-2-methylpropanoic acid
CID 167816256
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071519
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071452) is 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is Cc1cc(F)c(S(=O)(=O)NCC(C)(O)C(=O)O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is SDWXXYMSWOCJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO5S/c1-6-3-8(13)9(4-7(6)12)20(18,19)14-5-11(2,17)10(15)16/h3-4,14,17H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 309.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).