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

C11H13FN2O6S — CID 82846414

IUPAC2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O6S/c1-11(2,10(15)16)13(3)21(19,20)7-4-5-9(14(17)18)8(12)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyNWWCAMHYGYSQHG-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.22
Rot. Bonds5

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

2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 82846414) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID82846414
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H13FN2O6S/c1-11(2,10(15)16)13(3)21(19,20)7-4-5-9(14(17)18)8(12)6-7/h4-6H,1-3H3,(H,15,16)
InChIKeyNWWCAMHYGYSQHG-UHFFFAOYSA-N
XLogP1.22
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.22
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]acetic acid
CID 82843672
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 167662784

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 82846414) is 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NWWCAMHYGYSQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-11(2,10(15)16)13(3)21(19,20)7-4-5-9(14(17)18)8(12)6-7/h4-6H,1-3H3,(H,15,16).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.22, 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]-2-methylpropanoic acid is sourced from PubChem (CID 82846414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).