4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid

C11H12F3NO5S — CID 43242362

IUPAC4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)20-8-4-1-2-5-9(8)21(18,19)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyAALBEULHFKDEAV-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.73
Rot. Bonds7

About 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid

4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid (PubChem CID 43242362) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
PubChem CID43242362
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)20-8-4-1-2-5-9(8)21(18,19)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17)
InChIKeyAALBEULHFKDEAV-UHFFFAOYSA-N
XLogP1.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972
N-(2-hydroxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 43502048
N-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]benzamide
CID 31816943
N,N-diethyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 47062308
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
N-(2-aminopropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63731279
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
propan-2-yl 2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3689825
3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 43242373
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid (CID 43242362) is 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid?
The InChIKey is AALBEULHFKDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)20-8-4-1-2-5-9(8)21(18,19)15-7-3-6-10(16)17/h1-2,4-5,15H,3,6-7H2,(H,16,17).
What are the key properties of 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid?
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid has a molecular weight of 327.28 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 43242362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).