2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid

C16H12Cl2F3NO4S — CID 50893228

IUPAC2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO4S/c1-9(15(23)24)22(11-4-2-3-10(7-11)16(19,20)21)27(25,26)12-5-6-13(17)14(18)8-12/h2-9H,1H3,(H,23,24)
InChIKeyXQXDKXFIYUEDRG-UHFFFAOYSA-N
MW442.24 g/mol
LogP4.68
Rot. Bonds5

About 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid

2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 50893228) has the molecular formula C16H12Cl2F3NO4S and a molecular weight of 442.24 g/mol. Its IUPAC name is 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID50893228
Molecular FormulaC16H12Cl2F3NO4S
Molecular Weight442.24 g/mol
Exact Mass440.98
IUPAC Name2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2F3NO4S/c1-9(15(23)24)22(11-4-2-3-10(7-11)16(19,20)21)27(25,26)12-5-6-13(17)14(18)8-12/h2-9H,1H3,(H,23,24)
InChIKeyXQXDKXFIYUEDRG-UHFFFAOYSA-N
XLogP4.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
CID 50893138
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]propanoic acid
CID 100520412
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid (CID 50893228) is 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid is CC(C(=O)O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is XQXDKXFIYUEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO4S/c1-9(15(23)24)22(11-4-2-3-10(7-11)16(19,20)21)27(25,26)12-5-6-13(17)14(18)8-12/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid?
2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 442.24 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 50893228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).