methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate

C10H12BrFN2O4S — CID 106491644

IUPACmethyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C10H12BrFN2O4S/c1-5(10(15)18-2)14-19(16,17)9-3-6(11)7(12)4-8(9)13/h3-5,14H,13H2,1-2H3
InChIKeyKKFDNMOZOHYBKG-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.01
Rot. Bonds4

About methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate

methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 106491644) has the molecular formula C10H12BrFN2O4S and a molecular weight of 355.19 g/mol. Its IUPAC name is methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID106491644
Molecular FormulaC10H12BrFN2O4S
Molecular Weight355.19 g/mol
Exact Mass353.97
IUPAC Namemethyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C10H12BrFN2O4S/c1-5(10(15)18-2)14-19(16,17)9-3-6(11)7(12)4-8(9)13/h3-5,14H,13H2,1-2H3
InChIKeyKKFDNMOZOHYBKG-UHFFFAOYSA-N
XLogP1.01
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 106492195
2-amino-5-bromo-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106491310
2-amino-5-bromo-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 106491799
2-amino-5-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106491907
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
methyl (2S)-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61141689
2-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 106491866
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
2-amino-5-bromo-4-fluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106492061
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate (CID 106491644) is methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is KKFDNMOZOHYBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O4S/c1-5(10(15)18-2)14-19(16,17)9-3-6(11)7(12)4-8(9)13/h3-5,14H,13H2,1-2H3.
What are the key properties of methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate?
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 355.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 106491644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).