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

C10H11FN2O7S — CID 106108278

IUPAC3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O7S/c1-20-9(10(14)15)5-12-21(18,19)6-2-3-8(13(16)17)7(11)4-6/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyCPOFVONBQSTISR-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.11
Rot. Bonds7

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

3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 106108278) has the molecular formula C10H11FN2O7S and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID106108278
Molecular FormulaC10H11FN2O7S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C10H11FN2O7S/c1-20-9(10(14)15)5-12-21(18,19)6-2-3-8(13(16)17)7(11)4-6/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyCPOFVONBQSTISR-UHFFFAOYSA-N
XLogP0.11
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108273
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
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
3-fluoro-N-[2-(2-methoxyethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 82847101
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 82846398
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (CID 106108278) is 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is COC(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-methoxypropanoic acid?
The InChIKey is CPOFVONBQSTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O7S/c1-20-9(10(14)15)5-12-21(18,19)6-2-3-8(13(16)17)7(11)4-6/h2-4,9,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 322.27 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).