3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid

C13H16N2O4S — CID 104501871

IUPAC3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NS(=O)(=O)C(C)C#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(7-13(16)17)11-3-5-12(6-4-11)15-20(18,19)10(2)8-14/h3-6,9-10,15H,7H2,1-2H3,(H,16,17)
InChIKeyBIVCWIVDTZVVSV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.92
Rot. Bonds6

About 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid

3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid (PubChem CID 104501871) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
PubChem CID104501871
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NS(=O)(=O)C(C)C#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-9(7-13(16)17)11-3-5-12(6-4-11)15-20(18,19)10(2)8-14/h3-6,9-10,15H,7H2,1-2H3,(H,16,17)
InChIKeyBIVCWIVDTZVVSV-UHFFFAOYSA-N
XLogP1.92
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(cyclopropylsulfonylamino)phenyl]butanoic acid
CID 113420004
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid
CID 102690958
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid (CID 104501871) is 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NS(=O)(=O)C(C)C#N)cc1.
What is the InChIKey of 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid?
The InChIKey is BIVCWIVDTZVVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(7-13(16)17)11-3-5-12(6-4-11)15-20(18,19)10(2)8-14/h3-6,9-10,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid?
3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid is sourced from PubChem (CID 104501871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).