(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid

C16H15ClFNO5S — CID 58775662

IUPAC(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(F)cc1Nc1ccc(S(C)(=O)=O)cc1Cl)C(=O)O
InChIInChI=1S/C16H15ClFNO5S/c1-9(16(20)21)24-15-6-3-10(18)7-14(15)19-13-5-4-11(8-12(13)17)25(2,22)23/h3-9,19H,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyZMOGYSHKDHKEPG-VIFPVBQESA-N
MW387.82 g/mol
LogP3.48
Rot. Bonds6

About (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid

(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid (PubChem CID 58775662) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid
PubChem CID58775662
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Name(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(F)cc1Nc1ccc(S(C)(=O)=O)cc1Cl)C(=O)O
InChIInChI=1S/C16H15ClFNO5S/c1-9(16(20)21)24-15-6-3-10(18)7-14(15)19-13-5-4-11(8-12(13)17)25(2,22)23/h3-9,19H,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyZMOGYSHKDHKEPG-VIFPVBQESA-N
XLogP3.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-5-fluorophenoxy)propanoic acid
CID 126975852
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702
[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenyl] acetate
CID 91074267
3-[2-(2-chloro-4-methylsulfonylphenoxy)-4-fluorophenoxy]prop-1-en-2-ol
CID 143006225
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
(2S)-2-(2-bromophenoxy)-N-(2-chloro-4-fluorophenyl)propanamide
CID 7707079
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
N-[5-[(2-chloro-4-fluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 7514301
(2R)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834392
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid (CID 58775662) is (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid is C[C@H](Oc1ccc(F)cc1Nc1ccc(S(C)(=O)=O)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid?
The InChIKey is ZMOGYSHKDHKEPG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c1-9(16(20)21)24-15-6-3-10(18)7-14(15)19-13-5-4-11(8-12(13)17)25(2,22)23/h3-9,19H,1-2H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid?
(2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid has a molecular weight of 387.82 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-chloro-4-methylsulfonylanilino)-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 58775662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).