methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate

C10H10Br2FNO4S — CID 103493671

IUPACmethyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H10Br2FNO4S/c1-18-10(15)7(12)5-14-19(16,17)9-3-2-6(11)4-8(9)13/h2-4,7,14H,5H2,1H3
InChIKeyVUFMPLDFMBGNJY-UHFFFAOYSA-N
MW419.07 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate

methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 103493671) has the molecular formula C10H10Br2FNO4S and a molecular weight of 419.07 g/mol. Its IUPAC name is methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
PubChem CID103493671
Molecular FormulaC10H10Br2FNO4S
Molecular Weight419.07 g/mol
Exact Mass416.87
IUPAC Namemethyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H10Br2FNO4S/c1-18-10(15)7(12)5-14-19(16,17)9-3-2-6(11)4-8(9)13/h2-4,7,14H,5H2,1H3
InChIKeyVUFMPLDFMBGNJY-UHFFFAOYSA-N
XLogP1.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.07
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 116528761
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
4-bromo-2-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907724
4-bromo-N-(2-bromo-3-ethylpentyl)-2-fluorobenzenesulfonamide
CID 106288659
4-bromo-N-(2-chloropentyl)-2-fluorobenzenesulfonamide
CID 116530073
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-N-(3-chloro-4-methoxybutyl)-2-fluorobenzenesulfonamide
CID 106245450
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate (CID 103493671) is methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate is COC(=O)C(Br)CNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is VUFMPLDFMBGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2FNO4S/c1-18-10(15)7(12)5-14-19(16,17)9-3-2-6(11)4-8(9)13/h2-4,7,14H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate?
methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 419.07 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 103493671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).