(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

C10H12FNO4S — CID 7378453

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C10H12FNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyOYKQXERXKOJUFQ-SSDOTTSWSA-N
MW261.27 g/mol
LogP1.06
Rot. Bonds4

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (PubChem CID 7378453) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
PubChem CID7378453
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C10H12FNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyOYKQXERXKOJUFQ-SSDOTTSWSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565576
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylpropyl)propanamide
CID 124561221
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 28575427
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823158
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
(2S)-N-(2,6-diethylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991456
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 92684693

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (CID 7378453) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is C[C@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The InChIKey is OYKQXERXKOJUFQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 7378453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).