2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid

C15H13BrFNO4S — CID 50890457

IUPAC2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4S/c1-10(15(19)20)18(14-5-3-2-4-13(14)16)23(21,22)12-8-6-11(17)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyNAPMYPTWKNWKNC-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid

2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid (PubChem CID 50890457) has the molecular formula C15H13BrFNO4S and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
PubChem CID50890457
Molecular FormulaC15H13BrFNO4S
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13BrFNO4S/c1-10(15(19)20)18(14-5-3-2-4-13(14)16)23(21,22)12-8-6-11(17)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyNAPMYPTWKNWKNC-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
CID 50892386
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)propanoyl chloride
CID 50891492
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(2-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50890896
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890448
2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895674
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
2-(N-(4-acetamidophenyl)sulfonylanilino)propanoic acid
CID 50889074

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid (CID 50890457) is 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid is CC(C(=O)O)N(c1ccccc1Br)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid?
The InChIKey is NAPMYPTWKNWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO4S/c1-10(15(19)20)18(14-5-3-2-4-13(14)16)23(21,22)12-8-6-11(17)7-9-12/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid?
2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid has a molecular weight of 402.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50890457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).