3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid

C10H11FN2O6S — CID 82844659

IUPAC3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O6S/c1-6(10(14)15)5-12-20(18,19)7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyBKFZDLBRFCQOQY-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.73
Rot. Bonds6

About 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid

3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 82844659) has the molecular formula C10H11FN2O6S and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID82844659
Molecular FormulaC10H11FN2O6S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O6S/c1-6(10(14)15)5-12-20(18,19)7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyBKFZDLBRFCQOQY-UHFFFAOYSA-N
XLogP0.73
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.73
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'}

Analyze 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844132
(2R)-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]butanoic acid
CID 82843747
N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844848
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 82846398
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid (CID 82844659) is 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid is CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O.
What is the InChIKey of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is BKFZDLBRFCQOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O6S/c1-6(10(14)15)5-12-20(18,19)7-2-3-9(13(16)17)8(11)4-7/h2-4,6,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 306.27 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82844659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).