2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid

C10H11FN2O6S — CID 61012923

IUPAC2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O6S/c1-2-12(6-10(14)15)20(18,19)9-5-7(13(16)17)3-4-8(9)11/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyULHIRDFEWDXVSC-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.83
Rot. Bonds6

About 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid

2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 61012923) has the molecular formula C10H11FN2O6S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
PubChem CID61012923
Molecular FormulaC10H11FN2O6S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O6S/c1-2-12(6-10(14)15)20(18,19)9-5-7(13(16)17)3-4-8(9)11/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyULHIRDFEWDXVSC-UHFFFAOYSA-N
XLogP0.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
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

2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
CID 61008941
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
2-[(5-amino-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103101009

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid (CID 61012923) is 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid is CCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is ULHIRDFEWDXVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O6S/c1-2-12(6-10(14)15)20(18,19)9-5-7(13(16)17)3-4-8(9)11/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid?
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 306.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 61012923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).