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

C12H16FNO5S — CID 62478270

IUPAC2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-19-7-6-11(12(15)16)14-20(17,18)8-9-2-4-10(13)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16)
InChIKeyLOXFWWRTTNJIIP-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.73
Rot. Bonds8

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

2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid (PubChem CID 62478270) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
PubChem CID62478270
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-19-7-6-11(12(15)16)14-20(17,18)8-9-2-4-10(13)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16)
InChIKeyLOXFWWRTTNJIIP-UHFFFAOYSA-N
XLogP0.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
5-[(4-fluorophenyl)methylsulfonylamino]hexanoic acid
CID 82854872
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
2-[(4-fluorophenyl)methylsulfonylamino]-N,N,4-trimethylpentanamide
CID 51080633

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid (CID 62478270) is 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid is COCCC(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid?
The InChIKey is LOXFWWRTTNJIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-19-7-6-11(12(15)16)14-20(17,18)8-9-2-4-10(13)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid?
2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).