2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid

C12H16FNO5S — CID 62480755

IUPAC2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-8-7-9(13)3-4-11(8)20(17,18)14-10(12(15)16)5-6-19-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyBJMXQIBPDZAORL-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.90
Rot. Bonds7

About 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid

2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid (PubChem CID 62480755) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
PubChem CID62480755
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
SMILESCOCCC(NS(=O)(=O)c1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-8-7-9(13)3-4-11(8)20(17,18)14-10(12(15)16)5-6-19-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyBJMXQIBPDZAORL-UHFFFAOYSA-N
XLogP0.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid (CID 62480755) is 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid is COCCC(NS(=O)(=O)c1ccc(F)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid?
The InChIKey is BJMXQIBPDZAORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8-7-9(13)3-4-11(8)20(17,18)14-10(12(15)16)5-6-19-2/h3-4,7,10,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid?
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).