methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate

C11H14BrNO4S — CID 54918510

IUPACmethyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-17-11(14)4-5-18(15,16)7-8-2-3-9(13)6-10(8)12/h2-3,6H,4-5,7,13H2,1H3
InChIKeyAZBSIWDOTJLMBQ-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.51
Rot. Bonds5

About methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate

methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate (PubChem CID 54918510) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate
PubChem CID54918510
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(N)cc1Br
InChIInChI=1S/C11H14BrNO4S/c1-17-11(14)4-5-18(15,16)7-8-2-3-9(13)6-10(8)12/h2-3,6H,4-5,7,13H2,1H3
InChIKeyAZBSIWDOTJLMBQ-UHFFFAOYSA-N
XLogP1.51
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(butylsulfonylmethyl)aniline
CID 60795969
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
3-[(3-methoxy-3-oxopropyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43617863
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
CID 115461314
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate?
The IUPAC name of methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate (CID 54918510) is methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)Cc1ccc(N)cc1Br.
What is the InChIKey of methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate?
The InChIKey is AZBSIWDOTJLMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-17-11(14)4-5-18(15,16)7-8-2-3-9(13)6-10(8)12/h2-3,6H,4-5,7,13H2,1H3.
What are the key properties of methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate?
methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate has a molecular weight of 336.21 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate is sourced from PubChem (CID 54918510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).