methyl 2-(bromomethylsulfonylamino)propanoate

C5H10BrNO4S — CID 83085959

IUPACmethyl 2-(bromomethylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H10BrNO4S/c1-4(5(8)11-2)7-12(9,10)3-6/h4,7H,3H2,1-2H3
InChIKeyNUUMOEJRFUNVFH-UHFFFAOYSA-N
MW260.11 g/mol
LogP-0.18
Rot. Bonds4

About methyl 2-(bromomethylsulfonylamino)propanoate

methyl 2-(bromomethylsulfonylamino)propanoate (PubChem CID 83085959) has the molecular formula C5H10BrNO4S and a molecular weight of 260.11 g/mol. Its IUPAC name is methyl 2-(bromomethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(bromomethylsulfonylamino)propanoate
PubChem CID83085959
Molecular FormulaC5H10BrNO4S
Molecular Weight260.11 g/mol
Exact Mass258.95
IUPAC Namemethyl 2-(bromomethylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H10BrNO4S/c1-4(5(8)11-2)7-12(9,10)3-6/h4,7H,3H2,1-2H3
InChIKeyNUUMOEJRFUNVFH-UHFFFAOYSA-N
XLogP-0.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 5-0.18
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 (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
CID 79586207
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
ethyl 2-(3-methylbutylsulfonylamino)propanoate
CID 55259465
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]propanoic acid
CID 61455040
methyl 2-[(2-aminophenyl)methylsulfonylamino]propanoate
CID 62021871
methyl 2-(2-methoxyethylsulfamoylamino)propanoate
CID 114816323
(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide
CID 83086988
N-(2-methoxyethoxy)-2-(propylsulfonylamino)propanamide
CID 79675663

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethylsulfonylamino)propanoate?
The IUPAC name of methyl 2-(bromomethylsulfonylamino)propanoate (CID 83085959) is methyl 2-(bromomethylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-(bromomethylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-(bromomethylsulfonylamino)propanoate is COC(=O)C(C)NS(=O)(=O)CBr.
What is the InChIKey of methyl 2-(bromomethylsulfonylamino)propanoate?
The InChIKey is NUUMOEJRFUNVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO4S/c1-4(5(8)11-2)7-12(9,10)3-6/h4,7H,3H2,1-2H3.
What are the key properties of methyl 2-(bromomethylsulfonylamino)propanoate?
methyl 2-(bromomethylsulfonylamino)propanoate has a molecular weight of 260.11 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethylsulfonylamino)propanoate is sourced from PubChem (CID 83085959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).