2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid

C12H13FN2O5S — CID 63287872

IUPAC2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O5S/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyAQOYYOUJJSMXPA-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.47
Rot. Bonds7

About 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid

2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid (PubChem CID 63287872) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid
PubChem CID63287872
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O
InChIInChI=1S/C12H13FN2O5S/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyAQOYYOUJJSMXPA-UHFFFAOYSA-N
XLogP0.47
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid (CID 63287872) is 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid is COCCC(NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid?
The InChIKey is AQOYYOUJJSMXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c1-20-5-4-11(12(16)17)15-21(18,19)9-2-3-10(13)8(6-9)7-14/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid?
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 63287872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).