methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate

C11H13Br2NO4S — CID 81327925

IUPACmethyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br2NO4S/c1-6-4-9(13)10(5-8(6)12)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,1-3H3
InChIKeyAVJZISFBIRPUHB-UHFFFAOYSA-N
MW415.10 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate

methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate (PubChem CID 81327925) has the molecular formula C11H13Br2NO4S and a molecular weight of 415.10 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
PubChem CID81327925
Molecular FormulaC11H13Br2NO4S
Molecular Weight415.10 g/mol
Exact Mass412.89
IUPAC Namemethyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H13Br2NO4S/c1-6-4-9(13)10(5-8(6)12)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,1-3H3
InChIKeyAVJZISFBIRPUHB-UHFFFAOYSA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.10
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 80708114
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
methyl 2-[(5-amino-2-bromophenyl)sulfonylamino]propanoate
CID 65206495
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
2,5-dibromo-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 80707880
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
methyl 2-[(4-amino-2,6-dibromophenyl)sulfonylamino]propanoate
CID 61496754
2,5-dibromo-N-but-3-en-2-yl-4-methylbenzenesulfonamide
CID 115698660
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate (CID 81327925) is methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is AVJZISFBIRPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO4S/c1-6-4-9(13)10(5-8(6)12)19(16,17)14-7(2)11(15)18-3/h4-5,7,14H,1-3H3.
What are the key properties of methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate?
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 415.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 81327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).