4-(2-bromo-N-methylsulfonylanilino)butanoic acid

C11H14BrNO4S — CID 50890507

IUPAC4-(2-bromo-N-methylsulfonylanilino)butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-4-7-11(14)15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3,(H,14,15)
InChIKeyGLMTYGXUBUIKSR-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.08
Rot. Bonds6

About 4-(2-bromo-N-methylsulfonylanilino)butanoic acid

4-(2-bromo-N-methylsulfonylanilino)butanoic acid (PubChem CID 50890507) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-(2-bromo-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-bromo-N-methylsulfonylanilino)butanoic acid
PubChem CID50890507
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name4-(2-bromo-N-methylsulfonylanilino)butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-4-7-11(14)15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3,(H,14,15)
InChIKeyGLMTYGXUBUIKSR-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-N-methylsulfonylanilino)propanoic acid
CID 50890506
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538
N-(2-bromophenyl)-N-ethylmethanesulfonamide
CID 66980818
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113071547
3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
CID 50895842
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
2-[(4-bromophenyl)sulfonyl-(3-carboxypropyl)amino]benzoic acid
CID 50894338

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(2-bromo-N-methylsulfonylanilino)butanoic acid (CID 50890507) is 4-(2-bromo-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2-bromo-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2-bromo-N-methylsulfonylanilino)butanoic acid is CS(=O)(=O)N(CCCC(=O)O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromo-N-methylsulfonylanilino)butanoic acid?
The InChIKey is GLMTYGXUBUIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-4-7-11(14)15)10-6-3-2-5-9(10)12/h2-3,5-6H,4,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(2-bromo-N-methylsulfonylanilino)butanoic acid?
4-(2-bromo-N-methylsulfonylanilino)butanoic acid has a molecular weight of 336.21 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 50890507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).