3-(2-bromo-N-methylsulfonylanilino)propanoic acid

C10H12BrNO4S — CID 50890506

IUPAC3-(2-bromo-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1ccccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-17(15,16)12(7-6-10(13)14)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyKXIAHDWCNHOIQJ-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.69
Rot. Bonds5

About 3-(2-bromo-N-methylsulfonylanilino)propanoic acid

3-(2-bromo-N-methylsulfonylanilino)propanoic acid (PubChem CID 50890506) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 3-(2-bromo-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-N-methylsulfonylanilino)propanoic acid
PubChem CID50890506
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name3-(2-bromo-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1ccccc1Br
InChIInChI=1S/C10H12BrNO4S/c1-17(15,16)12(7-6-10(13)14)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyKXIAHDWCNHOIQJ-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538
3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
CID 50895842
N-(2-bromophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)methanesulfonamide
CID 113146031
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113071547
N-(2-bromophenyl)-N-ethylmethanesulfonamide
CID 66980818
3-(2-bromo-N-propanoylanilino)propanoic acid
CID 82320597
2-(2-bromo-N-methylsulfonylanilino)-N-butan-2-ylacetamide
CID 47409304
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
2-(2-bromo-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 2209148
2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1348545

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(2-bromo-N-methylsulfonylanilino)propanoic acid (CID 50890506) is 3-(2-bromo-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2-bromo-N-methylsulfonylanilino)propanoic acid is CS(=O)(=O)N(CCC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromo-N-methylsulfonylanilino)propanoic acid?
The InChIKey is KXIAHDWCNHOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-17(15,16)12(7-6-10(13)14)9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 3-(2-bromo-N-methylsulfonylanilino)propanoic acid?
3-(2-bromo-N-methylsulfonylanilino)propanoic acid has a molecular weight of 322.18 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 50890506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).