4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid

C11H13FN2O6S — CID 80537671

IUPAC4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H13FN2O6S/c1-7(11(15)16)4-5-13-21(19,20)10-6-8(14(17)18)2-3-9(10)12/h2-3,6-7,13H,4-5H2,1H3,(H,15,16)
InChIKeyGSDUZPFYRBDOPY-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.12
Rot. Bonds7

About 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid

4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80537671) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80537671
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCC(CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H13FN2O6S/c1-7(11(15)16)4-5-13-21(19,20)10-6-8(14(17)18)2-3-9(10)12/h2-3,6-7,13H,4-5H2,1H3,(H,15,16)
InChIKeyGSDUZPFYRBDOPY-UHFFFAOYSA-N
XLogP1.12
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.12
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

(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
4-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540391
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824112
(2S,3R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104965162
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid (CID 80537671) is 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid is CC(CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is GSDUZPFYRBDOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-7(11(15)16)4-5-13-21(19,20)10-6-8(14(17)18)2-3-9(10)12/h2-3,6-7,13H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).