(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid

C16H15F2NO4S — CID 100555715

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H15F2NO4S/c1-24(22,23)19(14-8-6-13(18)7-9-14)15(16(20)21)10-11-2-4-12(17)5-3-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyGDJRBNPJPSRXKJ-HNNXBMFYSA-N
MW355.36 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 100555715) has the molecular formula C16H15F2NO4S and a molecular weight of 355.36 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
PubChem CID100555715
Molecular FormulaC16H15F2NO4S
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C16H15F2NO4S/c1-24(22,23)19(14-8-6-13(18)7-9-14)15(16(20)21)10-11-2-4-12(17)5-3-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyGDJRBNPJPSRXKJ-HNNXBMFYSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100557740
(2R)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556948
(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556939
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
(2R)-2-(4-ethyl-N-methylsulfonylanilino)butanoic acid
CID 124746692
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 125077655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid (CID 100555715) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid is CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GDJRBNPJPSRXKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F2NO4S/c1-24(22,23)19(14-8-6-13(18)7-9-14)15(16(20)21)10-11-2-4-12(17)5-3-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 355.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 100555715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).