2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid

C12H16FNO4S — CID 43631270

IUPAC2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-2-3-11(12(15)16)14-19(17,18)8-9-4-6-10(13)7-5-9/h4-7,11,14H,2-3,8H2,1H3,(H,15,16)
InChIKeyJBMGPFGBXVXEKN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.50
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid

2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid (PubChem CID 43631270) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid
PubChem CID43631270
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid
SMILESCCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-2-3-11(12(15)16)14-19(17,18)8-9-4-6-10(13)7-5-9/h4-7,11,14H,2-3,8H2,1H3,(H,15,16)
InChIKeyJBMGPFGBXVXEKN-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid (CID 43631270) is 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid is CCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid?
The InChIKey is JBMGPFGBXVXEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-3-11(12(15)16)14-19(17,18)8-9-4-6-10(13)7-5-9/h4-7,11,14H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid?
2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 43631270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).