methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate

C11H14BrNO4S — CID 65480230

IUPACmethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H14BrNO4S/c1-8(11(14)17-2)13-18(15,16)10-5-3-9(7-12)4-6-10/h3-6,8,13H,7H2,1-2H3
InChIKeyKJUNNTUASJLYBI-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate

methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate (PubChem CID 65480230) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
PubChem CID65480230
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C11H14BrNO4S/c1-8(11(14)17-2)13-18(15,16)10-5-3-9(7-12)4-6-10/h3-6,8,13H,7H2,1-2H3
InChIKeyKJUNNTUASJLYBI-UHFFFAOYSA-N
XLogP1.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.42
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 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate (CID 65480230) is methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is KJUNNTUASJLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-8(11(14)17-2)13-18(15,16)10-5-3-9(7-12)4-6-10/h3-6,8,13H,7H2,1-2H3.
What are the key properties of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate?
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 336.21 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 65480230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).