3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid

C11H14BrNO4S — CID 103240248

IUPAC3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
SMILESCS(=O)(=O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)5-4-13-7-9-3-2-8(11(14)15)6-10(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyXYZKATMGFHLJGF-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.28
Rot. Bonds6

About 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid

3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid (PubChem CID 103240248) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
PubChem CID103240248
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
SMILESCS(=O)(=O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-18(16,17)5-4-13-7-9-3-2-8(11(14)15)6-10(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyXYZKATMGFHLJGF-UHFFFAOYSA-N
XLogP1.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
CID 114163803
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
3-bromo-4-[(3-morpholin-4-ylpropylamino)methyl]benzoic acid
CID 103237317
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid (CID 103240248) is 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid is CS(=O)(=O)CCNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid?
The InChIKey is XYZKATMGFHLJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-18(16,17)5-4-13-7-9-3-2-8(11(14)15)6-10(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid?
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid is sourced from PubChem (CID 103240248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).