3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid

C10H9FN2O4S — CID 63288390

IUPAC3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
SMILESN#Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O4S/c11-9-2-1-8(5-7(9)6-12)18(16,17)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyBYYFPLJOGIWKDQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.45
Rot. Bonds5

About 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid

3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid (PubChem CID 63288390) has the molecular formula C10H9FN2O4S and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
PubChem CID63288390
Molecular FormulaC10H9FN2O4S
Molecular Weight272.26 g/mol
Exact Mass272.03
IUPAC Name3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
SMILESN#Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O4S/c11-9-2-1-8(5-7(9)6-12)18(16,17)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyBYYFPLJOGIWKDQ-UHFFFAOYSA-N
XLogP0.45
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 55171923
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 120728768
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-cyano-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455060
3-cyano-4-fluoro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 63288706
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid (CID 63288390) is 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid is N#Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1F.
What is the InChIKey of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is BYYFPLJOGIWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O4S/c11-9-2-1-8(5-7(9)6-12)18(16,17)13-4-3-10(14)15/h1-2,5,13H,3-4H2,(H,14,15).
What are the key properties of 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid?
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 272.26 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 63288390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).