4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid

C16H15BrFNO4S — CID 50890725

IUPAC4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15BrFNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21)
InChIKeyBQSBYBQSYIMTJB-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.65
Rot. Bonds7

About 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid

4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid (PubChem CID 50890725) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
PubChem CID50890725
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Name4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15BrFNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21)
InChIKeyBQSBYBQSYIMTJB-UHFFFAOYSA-N
XLogP3.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
2-(N-(4-bromophenyl)sulfonyl-4-fluoroanilino)acetamide
CID 50890571
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
N-(4-bromophenyl)-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30259314
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
N-(4-bromophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 1289283
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid (CID 50890725) is 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid is O=C(O)CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid?
The InChIKey is BQSBYBQSYIMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c17-12-3-7-14(8-4-12)19(11-1-2-16(20)21)24(22,23)15-9-5-13(18)6-10-15/h3-10H,1-2,11H2,(H,20,21).
What are the key properties of 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid?
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid has a molecular weight of 416.27 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50890725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).