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

C22H20FNO4S2 — CID 100557740

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C22H20FNO4S2/c1-30(27,28)24(18-13-11-17(23)12-14-18)20(22(25)26)15-16-7-5-6-10-21(16)29-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyWNYRKHHHTHNXQE-FQEVSTJZSA-N
MW445.54 g/mol
LogP4.44
Rot. Bonds8

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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100557740) has the molecular formula C22H20FNO4S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100557740
Molecular FormulaC22H20FNO4S2
Molecular Weight445.54 g/mol
Exact Mass445.08
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C22H20FNO4S2/c1-30(27,28)24(18-13-11-17(23)12-14-18)20(22(25)26)15-16-7-5-6-10-21(16)29-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyWNYRKHHHTHNXQE-FQEVSTJZSA-N
XLogP4.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
(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
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
(2R)-2-(N-methylsulfonylanilino)-4-phenylbutanoic acid
CID 67452560
(2S)-N-(2-ethylsulfanylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30390281
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenoxyethyl)butanamide
CID 133229509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100557740) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid is CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is WNYRKHHHTHNXQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FNO4S2/c1-30(27,28)24(18-13-11-17(23)12-14-18)20(22(25)26)15-16-7-5-6-10-21(16)29-19-8-3-2-4-9-19/h2-14,20H,15H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100557740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).