3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid

C15H13ClFNO4S — CID 50890531

IUPAC3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFNO4S/c16-11-5-7-12(8-6-11)23(21,22)18(10-9-15(19)20)14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H,19,20)
InChIKeyRPEPJWZNJLILSM-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.15
Rot. Bonds6

About 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid

3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid (PubChem CID 50890531) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
PubChem CID50890531
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Name3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFNO4S/c16-11-5-7-12(8-6-11)23(21,22)18(10-9-15(19)20)14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H,19,20)
InChIKeyRPEPJWZNJLILSM-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-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetic acid
CID 50892863
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid?
The IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid (CID 50890531) is 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid is O=C(O)CCN(c1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid?
The InChIKey is RPEPJWZNJLILSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c16-11-5-7-12(8-6-11)23(21,22)18(10-9-15(19)20)14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid?
3-(N-(4-chlorophenyl)sulfonyl-2-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-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid is sourced from PubChem (CID 50890531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).