2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid

C15H12BrCl2NO4S — CID 50890833

IUPAC2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(12-5-2-10(16)3-6-12)24(22,23)14-8-11(17)4-7-13(14)18/h2-9H,1H3,(H,20,21)
InChIKeyVDIFWHFZGAKVSA-UHFFFAOYSA-N
MW453.14 g/mol
LogP4.42
Rot. Bonds5

About 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid

2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid (PubChem CID 50890833) has the molecular formula C15H12BrCl2NO4S and a molecular weight of 453.14 g/mol. Its IUPAC name is 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
PubChem CID50890833
Molecular FormulaC15H12BrCl2NO4S
Molecular Weight453.14 g/mol
Exact Mass450.90
IUPAC Name2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(12-5-2-10(16)3-6-12)24(22,23)14-8-11(17)4-7-13(14)18/h2-9H,1H3,(H,20,21)
InChIKeyVDIFWHFZGAKVSA-UHFFFAOYSA-N
XLogP4.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.14
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50890896
2-(N-(2,5-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50889608
2-(N-(2,5-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoyl chloride
CID 50890674
2-(2,3-dichloro-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50892237
2,5-dichloro-N-[4-(2-hydroxypropan-2-yl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 143399663
N-(4-bromophenyl)-2,5-dichloro-N-ethylbenzenesulfonamide
CID 100506692
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(N-(3,4-dichlorophenyl)sulfonyl-4-fluoroanilino)propanoic acid
CID 50890633
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid (CID 50890833) is 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid is CC(C(=O)O)N(c1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid?
The InChIKey is VDIFWHFZGAKVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2NO4S/c1-9(15(20)21)19(12-5-2-10(16)3-6-12)24(22,23)14-8-11(17)4-7-13(14)18/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid?
2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid has a molecular weight of 453.14 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50890833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).