2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid

C10H11F2NO5S — CID 174719384

IUPAC2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N(c1ccc(F)cc1F)S(=O)(=O)O
InChIInChI=1S/C10H11F2NO5S/c1-10(2,9(14)15)13(19(16,17)18)8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17,18)
InChIKeySDBDWQOBNVUGAW-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.44
Rot. Bonds4

About 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid

2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid (PubChem CID 174719384) has the molecular formula C10H11F2NO5S and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid
PubChem CID174719384
Molecular FormulaC10H11F2NO5S
Molecular Weight295.26 g/mol
Exact Mass295.03
IUPAC Name2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N(c1ccc(F)cc1F)S(=O)(=O)O
InChIInChI=1S/C10H11F2NO5S/c1-10(2,9(14)15)13(19(16,17)18)8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17,18)
InChIKeySDBDWQOBNVUGAW-UHFFFAOYSA-N
XLogP1.44
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-2-methyl-N-sulfoanilino)-2-methylpropanoic acid
CID 174719391
2-[(2-chloro-3-pyridinyl)-sulfoamino]-2-methylpropanoic acid
CID 174719438
N-(2,4-difluorophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 3853010
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
CID 167809373
N-(2,4-difluorophenyl)-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 3857944
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
2-(N-acetyl-2,4-difluoroanilino)acetic acid
CID 28766218
2-[(2-fluoro-6-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 71246381
N-(2,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 3746925
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
methyl N-(2,4-difluorophenyl)-N-methylcarbamate
CID 67276002

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid (CID 174719384) is 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid is CC(C)(C(=O)O)N(c1ccc(F)cc1F)S(=O)(=O)O.
What is the InChIKey of 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid?
The InChIKey is SDBDWQOBNVUGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO5S/c1-10(2,9(14)15)13(19(16,17)18)8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid?
2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid has a molecular weight of 295.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-N-sulfoanilino)-2-methylpropanoic acid is sourced from PubChem (CID 174719384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).