2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride

C16H12ClF4NO3S — CID 50893138

IUPAC2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClF4NO3S/c1-10(15(17)23)22(13-4-2-3-11(9-13)16(19,20)21)26(24,25)14-7-5-12(18)6-8-14/h2-10H,1H3
InChIKeyNNXCSKCOPCGDMS-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.19
Rot. Bonds5

About 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride

2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride (PubChem CID 50893138) has the molecular formula C16H12ClF4NO3S and a molecular weight of 409.79 g/mol. Its IUPAC name is 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride.

Molecular Properties

Compound Name2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
PubChem CID50893138
Molecular FormulaC16H12ClF4NO3S
Molecular Weight409.79 g/mol
Exact Mass409.02
IUPAC Name2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride
SMILESCC(C(=O)Cl)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClF4NO3S/c1-10(15(17)23)22(13-4-2-3-11(9-13)16(19,20)21)26(24,25)14-7-5-12(18)6-8-14/h2-10H,1H3
InChIKeyNNXCSKCOPCGDMS-UHFFFAOYSA-N
XLogP4.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893228
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl chloride
CID 50893250
2-(N-(3,4-dichlorophenyl)sulfonyl-3-fluoroanilino)propanoyl chloride
CID 50890421
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
CID 50890108
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoic acid
CID 141280162
N-(2,4-difluorophenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132666776
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)propanoyl chloride
CID 50891492
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[(4-bromophenyl)sulfonyl-naphthalen-2-ylamino]propanoyl chloride
CID 50893823
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride?
The IUPAC name of 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride (CID 50893138) is 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride.
What is the SMILES notation for 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride?
The canonical SMILES for 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride is CC(C(=O)Cl)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride?
The InChIKey is NNXCSKCOPCGDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO3S/c1-10(15(17)23)22(13-4-2-3-11(9-13)16(19,20)21)26(24,25)14-7-5-12(18)6-8-14/h2-10H,1H3.
What are the key properties of 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride?
2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride has a molecular weight of 409.79 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoyl chloride is sourced from PubChem (CID 50893138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).