2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid

C9H9FN2O6S — CID 82843672

IUPAC2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H9FN2O6S/c1-11(5-9(13)14)19(17,18)6-2-3-8(12(15)16)7(10)4-6/h2-4H,5H2,1H3,(H,13,14)
InChIKeyHLPKUTYUXQYPDY-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.44
Rot. Bonds5

About 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid

2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid (PubChem CID 82843672) has the molecular formula C9H9FN2O6S and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
PubChem CID82843672
Molecular FormulaC9H9FN2O6S
Molecular Weight292.24 g/mol
Exact Mass292.02
IUPAC Name2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C9H9FN2O6S/c1-11(5-9(13)14)19(17,18)6-2-3-8(12(15)16)7(10)4-6/h2-4H,5H2,1H3,(H,13,14)
InChIKeyHLPKUTYUXQYPDY-UHFFFAOYSA-N
XLogP0.44
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.44
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-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
3-fluoro-N-methyl-4-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 82847144
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
CID 55624065
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid
CID 155590882
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[2,3-dihydro-1H-inden-5-ylsulfonyl(methyl)amino]acetic acid
CID 43084240

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid (CID 82843672) is 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is HLPKUTYUXQYPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O6S/c1-11(5-9(13)14)19(17,18)6-2-3-8(12(15)16)7(10)4-6/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid?
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 292.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 82843672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).