2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid

C11H10Br3NO5S — CID 18717050

IUPAC2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C11H10Br3NO5S/c1-15(6-9(16)17)10(18)7-4-2-3-5-8(7)21(19,20)11(12,13)14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyMZEZYOBGLDQHBF-UHFFFAOYSA-N
MW507.98 g/mol
LogP2.41
Rot. Bonds4

About 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid

2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid (PubChem CID 18717050) has the molecular formula C11H10Br3NO5S and a molecular weight of 507.98 g/mol. Its IUPAC name is 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
PubChem CID18717050
Molecular FormulaC11H10Br3NO5S
Molecular Weight507.98 g/mol
Exact Mass504.78
IUPAC Name2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C11H10Br3NO5S/c1-15(6-9(16)17)10(18)7-4-2-3-5-8(7)21(19,20)11(12,13)14/h2-5H,6H2,1H3,(H,16,17)
InChIKeyMZEZYOBGLDQHBF-UHFFFAOYSA-N
XLogP2.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic 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

2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
2-[methyl-[2-(tetrabutyl-λ5-phosphanyl)benzoyl]amino]acetic acid
CID 68745469
N-methyl-2-methylsulfonyl-N-[(4-phenylphenyl)methyl]benzamide
CID 134004869
2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid
CID 82179366
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
2-[methyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 99697580
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
2-[(2,5-dibromobenzoyl)-methylamino]acetic acid
CID 114367825

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid (CID 18717050) is 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid is CN(CC(=O)O)C(=O)c1ccccc1S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid?
The InChIKey is MZEZYOBGLDQHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3NO5S/c1-15(6-9(16)17)10(18)7-4-2-3-5-8(7)21(19,20)11(12,13)14/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid?
2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid has a molecular weight of 507.98 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 18717050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).