3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid

C9H9FN2O6S — CID 43361967

IUPAC3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyDTNOQTPEHXKXPK-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.95
Rot. Bonds6

About 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid

3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid (PubChem CID 43361967) has the molecular formula C9H9FN2O6S and a molecular weight of 292.24 g/mol. Its IUPAC name is 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
PubChem CID43361967
Molecular FormulaC9H9FN2O6S
Molecular Weight292.24 g/mol
Exact Mass292.02
IUPAC Name3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9FN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)
InChIKeyDTNOQTPEHXKXPK-UHFFFAOYSA-N
XLogP0.95
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.95
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-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic 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-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43715325
N-(4-fluoro-2-nitrophenyl)propane-1-sulfonamide
CID 60640769
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 43716819
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001
(4-fluoro-2-nitrophenyl)urea
CID 69476086
1-bromo-N-(5-fluoro-2-nitrophenyl)methanesulfonamide
CID 83085584
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-fluoro-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 114449280
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104757308

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid (CID 43361967) is 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid?
The InChIKey is DTNOQTPEHXKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O6S/c10-6-1-2-7(8(5-6)12(15)16)11-19(17,18)4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14).
What are the key properties of 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid?
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid has a molecular weight of 292.24 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43361967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).