2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid

C12H10Br3NO7S — CID 22944904

IUPAC2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O
InChIInChI=1S/C12H10Br3NO7S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)16-8(11(20)21)5-9(17)18/h1-4,8H,5H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyAKENJXUCMWBNCT-UHFFFAOYSA-N
MW551.99 g/mol
LogP1.91
Rot. Bonds6

About 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid

2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid (PubChem CID 22944904) has the molecular formula C12H10Br3NO7S and a molecular weight of 551.99 g/mol. Its IUPAC name is 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
PubChem CID22944904
Molecular FormulaC12H10Br3NO7S
Molecular Weight551.99 g/mol
Exact Mass548.77
IUPAC Name2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O
InChIInChI=1S/C12H10Br3NO7S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)16-8(11(20)21)5-9(17)18/h1-4,8H,5H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyAKENJXUCMWBNCT-UHFFFAOYSA-N
XLogP1.91
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.99
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic 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

4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958
2-[[3-(cyclopentylsulfamoyl)benzoyl]amino]butanoic acid
CID 119223890
N-(hydroxymethoxymethyl)-3-(tribromomethylsulfonyl)benzamide
CID 22945090
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
(2S)-4-methoxy-2-[[3-(methoxymethyl)benzoyl]amino]-4-oxobutanoic acid
CID 63306864
3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
CID 164778871

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid (CID 22944904) is 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid is O=C(O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O.
What is the InChIKey of 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid?
The InChIKey is AKENJXUCMWBNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br3NO7S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)16-8(11(20)21)5-9(17)18/h1-4,8H,5H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid?
2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid has a molecular weight of 551.99 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid is sourced from PubChem (CID 22944904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).