3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid

C11H14FNO6S2 — CID 43455216

IUPAC3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H14FNO6S2/c1-7(5-11(14)15)13-21(18,19)10-6-8(20(2,16)17)3-4-9(10)12/h3-4,6-7,13H,5H2,1-2H3,(H,14,15)
InChIKeyYRDITAUUPDFVIK-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.37
Rot. Bonds6

About 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid

3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid (PubChem CID 43455216) has the molecular formula C11H14FNO6S2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
PubChem CID43455216
Molecular FormulaC11H14FNO6S2
Molecular Weight339.37 g/mol
Exact Mass339.02
IUPAC Name3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C11H14FNO6S2/c1-7(5-11(14)15)13-21(18,19)10-6-8(20(2,16)17)3-4-9(10)12/h3-4,6-7,13H,5H2,1-2H3,(H,14,15)
InChIKeyYRDITAUUPDFVIK-UHFFFAOYSA-N
XLogP0.37
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 107860278
N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
5-(2-fluoro-5-methylsulfonylanilino)-3-methyl-5-oxopentanoic acid
CID 62964722
N-[(2R)-1-aminopropan-2-yl]-2,5-difluorobenzenesulfonamide
CID 104873280
N'-(2-fluoro-5-methylsulfonylphenyl)sulfonylacetohydrazide
CID 61217431
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid (CID 43455216) is 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
The InChIKey is YRDITAUUPDFVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO6S2/c1-7(5-11(14)15)13-21(18,19)10-6-8(20(2,16)17)3-4-9(10)12/h3-4,6-7,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid?
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid has a molecular weight of 339.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43455216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).