3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C13H19FN2O7S2 — CID 122071621

IUPAC3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)c(F)c1
InChIInChI=1S/C13H19FN2O7S2/c1-3-6-24(20,21)16-9-4-5-11(10(14)7-9)25(22,23)15-8-13(2,19)12(17)18/h4-5,7,15-16,19H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyWQBVONZFIMMBEB-UHFFFAOYSA-N
MW398.43 g/mol
LogP0.09
Rot. Bonds9

About 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071621) has the molecular formula C13H19FN2O7S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071621
Molecular FormulaC13H19FN2O7S2
Molecular Weight398.43 g/mol
Exact Mass398.06
IUPAC Name3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)c(F)c1
InChIInChI=1S/C13H19FN2O7S2/c1-3-6-24(20,21)16-9-4-5-11(10(14)7-9)25(22,23)15-8-13(2,19)12(17)18/h4-5,7,15-16,19H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyWQBVONZFIMMBEB-UHFFFAOYSA-N
XLogP0.09
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071452
3-[(5-bromo-2-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071383
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174634
3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
CID 106290816
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66171813
2-hydroxy-2-methyl-3-[[4-(propylsulfamoyl)phenyl]sulfonylamino]propanoic acid
CID 122071580
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
3-[(2-bromo-5-chlorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071549
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071621) is 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid is CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(C)(O)C(=O)O)c(F)c1.
What is the InChIKey of 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WQBVONZFIMMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O7S2/c1-3-6-24(20,21)16-9-4-5-11(10(14)7-9)25(22,23)15-8-13(2,19)12(17)18/h4-5,7,15-16,19H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 398.43 g/mol, XLogP of 0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(propylsulfonylamino)phenyl]sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).