3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid

C15H13ClFNO4S — CID 50893221

IUPAC3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13ClFNO4S/c16-13-10-11(6-7-14(13)17)18(9-8-15(19)20)23(21,22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,20)
InChIKeyMQXWMCIACRMKKI-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.15
Rot. Bonds6

About 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid

3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid (PubChem CID 50893221) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
PubChem CID50893221
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Name3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
SMILESO=C(O)CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13ClFNO4S/c16-13-10-11(6-7-14(13)17)18(9-8-15(19)20)23(21,22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,20)
InChIKeyMQXWMCIACRMKKI-UHFFFAOYSA-N
XLogP3.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 53281411
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
CID 124561214
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 99130842
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(2-methoxyphenyl)acetamide
CID 53281272
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 46771213
N-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2991987
N-(3-chloro-4-fluorophenyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034449

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid (CID 50893221) is 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid is O=C(O)CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid?
The InChIKey is MQXWMCIACRMKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c16-13-10-11(6-7-14(13)17)18(9-8-15(19)20)23(21,22)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,20).
What are the key properties of 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid?
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid has a molecular weight of 357.79 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid is sourced from PubChem (CID 50893221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).