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

C13H18FNO4S — CID 79807028

IUPAC2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-8-10(14)7-6-9(11)3/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeySUVQKNNNHOOZKC-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.06
Rot. Bonds6

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

2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 79807028) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
PubChem CID79807028
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-8-10(14)7-6-9(11)3/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeySUVQKNNNHOOZKC-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-(3-cyanopentan-3-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61122121
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-(1-amino-2-methylpropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61124375
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
N-(2-cyanopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 61127713
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
N-[2-(bromomethyl)-2-ethylbutyl]-5-fluoro-2-methylbenzenesulfonamide
CID 106256050
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid (CID 79807028) is 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid is CCC(CC)(NS(=O)(=O)c1cc(F)ccc1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is SUVQKNNNHOOZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-8-10(14)7-6-9(11)3/h6-8,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid?
2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 79807028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).