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

C11H14BrNO4S — CID 50890894

IUPAC4-(4-bromo-N-methylsulfonylanilino)butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-2-3-11(14)15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyINCAIZWXRYULMZ-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.08
Rot. Bonds6

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

4-(4-bromo-N-methylsulfonylanilino)butanoic acid (PubChem CID 50890894) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-(4-bromo-N-methylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-N-methylsulfonylanilino)butanoic acid
PubChem CID50890894
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name4-(4-bromo-N-methylsulfonylanilino)butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-2-3-11(14)15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyINCAIZWXRYULMZ-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

4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide
CID 113144433
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
3-(4-bromo-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144427
4-(4-bromo-N-methylsulfonylanilino)-N-(2-ethylhexyl)butanamide
CID 133218550
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367689
N-[2-(4-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070321

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-N-methylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-bromo-N-methylsulfonylanilino)butanoic acid (CID 50890894) is 4-(4-bromo-N-methylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-bromo-N-methylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-bromo-N-methylsulfonylanilino)butanoic acid is CS(=O)(=O)N(CCCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromo-N-methylsulfonylanilino)butanoic acid?
The InChIKey is INCAIZWXRYULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-18(16,17)13(8-2-3-11(14)15)10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 4-(4-bromo-N-methylsulfonylanilino)butanoic acid?
4-(4-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-(4-bromo-N-methylsulfonylanilino)butanoic acid is sourced from PubChem (CID 50890894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).