methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate

C9H16BrNO5S — CID 103493673

IUPACmethyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16BrNO5S/c1-15-9(12)8(10)6-11-17(13,14)7-2-4-16-5-3-7/h7-8,11H,2-6H2,1H3
InChIKeyQSEYVTKFCVIRLL-UHFFFAOYSA-N
MW330.20 g/mol
LogP0.02
Rot. Bonds5

About methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate

methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate (PubChem CID 103493673) has the molecular formula C9H16BrNO5S and a molecular weight of 330.20 g/mol. Its IUPAC name is methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate
PubChem CID103493673
Molecular FormulaC9H16BrNO5S
Molecular Weight330.20 g/mol
Exact Mass328.99
IUPAC Namemethyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16BrNO5S/c1-15-9(12)8(10)6-11-17(13,14)7-2-4-16-5-3-7/h7-8,11H,2-6H2,1H3
InChIKeyQSEYVTKFCVIRLL-UHFFFAOYSA-N
XLogP0.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxypropyl)oxane-4-sulfonamide
CID 62050306
N-[(2R)-2-hydroxypropyl]oxane-4-sulfonamide
CID 83029694
methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
CID 103493669
2-methyl-3-(oxan-4-ylsulfonylamino)propanoic acid
CID 62675881
N-(2-bromo-2-cyclopropylethyl)oxane-4-sulfonamide
CID 114294616
methyl 2-chloro-3-(cyclohexylsulfonylamino)propanoate
CID 103493513
N-(2-amino-3-ethylpentyl)oxane-4-sulfonamide
CID 114168552
methyl 3-methyl-2-(oxan-4-ylsulfonylamino)butanoate
CID 62048094
methyl 3-(cyclopentylsulfonylamino)-2-iodopropanoate
CID 103493575
methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
N-(2-cyanopropyl)oxane-4-sulfonamide
CID 62653493
methyl 3-(cyclohexylsulfonylamino)-2-hydroxypropanoate
CID 113356681

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate (CID 103493673) is methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate is COC(=O)C(Br)CNS(=O)(=O)C1CCOCC1.
What is the InChIKey of methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate?
The InChIKey is QSEYVTKFCVIRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO5S/c1-15-9(12)8(10)6-11-17(13,14)7-2-4-16-5-3-7/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate?
methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate has a molecular weight of 330.20 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 103493673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).