3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid

C11H14FNO4S — CID 43172960

IUPAC3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-8(6-11(14)15)13-18(16,17)7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyKFJKWJXHJFLIOU-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.11
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid

3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid (PubChem CID 43172960) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid
PubChem CID43172960
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C11H14FNO4S/c1-8(6-11(14)15)13-18(16,17)7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15)
InChIKeyKFJKWJXHJFLIOU-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
3-Methyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid
CID 2775542
4-(Methylsulfanyl)-2-(2-phenylethenesulfonamido)butanoic acid
CID 5813897
2-(2-Phenylethenesulfonamido)propanoic acid
CID 5919088
2-{[(4-Methylphenyl)sulfonyl]amino}butanoic acid
CID 3242104
3-(2-Phenylethenesulfonamido)propanoic acid
CID 2132791
N-Tosyl-D-aspartic acid
CID 681906
2-(Phenylmethanesulfonamido)propanoic acid
CID 4083565
3-{[(4-Fluorophenyl)sulfonyl]amino}-4-methylpentanoic acid
CID 4344996
4-[[(E)-2-phenylethenyl]sulfonylamino]butanoic acid
CID 5717798
N-tosyl-L-aspartic acid
CID 107597
4-Phenylmethanesulfonylamino-butyric acid
CID 1913032

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid (CID 43172960) is 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid?
The InChIKey is KFJKWJXHJFLIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-8(6-11(14)15)13-18(16,17)7-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid?
3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfonylamino]butanoic acid is sourced from PubChem (CID 43172960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).