3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid

C15H13BrClNO4S — CID 50889772

IUPAC3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO4S/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)
InChIKeyGEBPZGAIHUMMJJ-UHFFFAOYSA-N
MW418.70 g/mol
LogP3.77
Rot. Bonds6

About 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid

3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid (PubChem CID 50889772) has the molecular formula C15H13BrClNO4S and a molecular weight of 418.70 g/mol. Its IUPAC name is 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
PubChem CID50889772
Molecular FormulaC15H13BrClNO4S
Molecular Weight418.70 g/mol
Exact Mass416.94
IUPAC Name3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrClNO4S/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)
InChIKeyGEBPZGAIHUMMJJ-UHFFFAOYSA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.70
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid?
The IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid (CID 50889772) is 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid?
The canonical SMILES for 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid is O=C(O)CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid?
The InChIKey is GEBPZGAIHUMMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO4S/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-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid?
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid has a molecular weight of 418.70 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid is sourced from PubChem (CID 50889772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).