(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid

C9H9FN2O6S — CID 29285627

IUPAC(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9FN2O6S/c1-5(9(13)14)11-19(17,18)8-3-2-6(10)4-7(8)12(15)16/h2-5,11H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyOWSUNZZYSILXGH-YFKPBYRVSA-N
MW292.24 g/mol
LogP0.49
Rot. Bonds5

About (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid

(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 29285627) has the molecular formula C9H9FN2O6S and a molecular weight of 292.24 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID29285627
Molecular FormulaC9H9FN2O6S
Molecular Weight292.24 g/mol
Exact Mass292.02
IUPAC Name(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9FN2O6S/c1-5(9(13)14)11-19(17,18)8-3-2-6(10)4-7(8)12(15)16/h2-5,11H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyOWSUNZZYSILXGH-YFKPBYRVSA-N
XLogP0.49
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid (CID 29285627) is (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1ccc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is OWSUNZZYSILXGH-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9FN2O6S/c1-5(9(13)14)11-19(17,18)8-3-2-6(10)4-7(8)12(15)16/h2-5,11H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid?
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 292.24 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 29285627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).