2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid

C12H16FNO4S — CID 65222888

IUPAC2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-3-9(12(15)16)7-14-19(17,18)11-6-8(2)4-5-10(11)13/h4-6,9,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyHLIWTJJGOJYNFC-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds6

About 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid

2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid (PubChem CID 65222888) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid
PubChem CID65222888
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)c1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-3-9(12(15)16)7-14-19(17,18)11-6-8(2)4-5-10(11)13/h4-6,9,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyHLIWTJJGOJYNFC-UHFFFAOYSA-N
XLogP1.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
methyl 3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878696
2-[[(2,3-dichlorophenyl)sulfonylamino]methyl]butanoic acid
CID 65222532
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
2-[[(2,4,6-trifluorophenyl)sulfonylamino]methyl]pentanoic acid
CID 65223007
2-[[(3,4-dichlorophenyl)sulfonylamino]methyl]butanoic acid
CID 65222683
1-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445428
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619191
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936827

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid (CID 65222888) is 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid is CCC(CNS(=O)(=O)c1cc(C)ccc1F)C(=O)O.
What is the InChIKey of 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid?
The InChIKey is HLIWTJJGOJYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-9(12(15)16)7-14-19(17,18)11-6-8(2)4-5-10(11)13/h4-6,9,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid?
2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluoro-5-methylphenyl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 65222888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).