methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate

C10H12Br2N2O4S — CID 61496754

IUPACmethyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C10H12Br2N2O4S/c1-5(10(15)18-2)14-19(16,17)9-7(11)3-6(13)4-8(9)12/h3-5,14H,13H2,1-2H3
InChIKeyZXTHKTMAMZOKFY-UHFFFAOYSA-N
MW416.09 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate

methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate (PubChem CID 61496754) has the molecular formula C10H12Br2N2O4S and a molecular weight of 416.09 g/mol. Its IUPAC name is methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
PubChem CID61496754
Molecular FormulaC10H12Br2N2O4S
Molecular Weight416.09 g/mol
Exact Mass413.89
IUPAC Namemethyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C10H12Br2N2O4S/c1-5(10(15)18-2)14-19(16,17)9-7(11)3-6(13)4-8(9)12/h3-5,14H,13H2,1-2H3
InChIKeyZXTHKTMAMZOKFY-UHFFFAOYSA-N
XLogP1.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 51.63
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

methyl (2S)-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61141689
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
4-amino-2,6-dibromo-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61463460
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
4-amino-2,6-dibromo-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43576430
4-amino-2,6-dibromo-N-pentan-2-ylbenzenesulfonamide
CID 43258159
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
4-amino-2,6-dibromo-N-(dicyclopropylmethyl)benzenesulfonamide
CID 61479282
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437
4-amino-2,6-dibromo-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081162
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate (CID 61496754) is methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate?
The InChIKey is ZXTHKTMAMZOKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2O4S/c1-5(10(15)18-2)14-19(16,17)9-7(11)3-6(13)4-8(9)12/h3-5,14H,13H2,1-2H3.
What are the key properties of methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate?
methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate has a molecular weight of 416.09 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61496754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).