(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C11H13FNO4S- — CID 7063256

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-]
InChIInChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyPQVVECYLSLMVBT-JTQLQIEISA-M
MW274.29 g/mol
LogP-0.12
Rot. Bonds5

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7063256) has the molecular formula C11H13FNO4S- and a molecular weight of 274.29 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7063256
Molecular FormulaC11H13FNO4S-
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-]
InChIInChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyPQVVECYLSLMVBT-JTQLQIEISA-M
XLogP-0.12
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 18108558
3-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 113415917
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-methylbutanamide
CID 18160979
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734
[2-oxo-2-(1-phenylethylamino)ethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324470
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
2-[(2-amino-3-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343813
2-[(2-fluorophenyl)sulfonylamino]-N-[1-(furan-2-yl)ethyl]-3-methylbutanamide
CID 73419570
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
2-fluoro-N-[(2S)-3-methyl-1-[2-(2-nitrophenyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 55937443
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 7063256) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PQVVECYLSLMVBT-JTQLQIEISA-M. The full InChI is InChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 274.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7063256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).