methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate

C10H11BrClNO4S — CID 103493751

IUPACmethyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11BrClNO4S/c1-17-10(14)9(11)6-13-18(15,16)8-4-2-3-7(12)5-8/h2-5,9,13H,6H2,1H3
InChIKeyAJGXCIMTQGHXHW-UHFFFAOYSA-N
MW356.63 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate

methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 103493751) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID103493751
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Namemethyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11BrClNO4S/c1-17-10(14)9(11)6-13-18(15,16)8-4-2-3-7(12)5-8/h2-5,9,13H,6H2,1H3
InChIKeyAJGXCIMTQGHXHW-UHFFFAOYSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 51.55
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 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
CID 103493655
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
methyl 2-bromo-3-(2,3-dihydro-1H-inden-5-ylsulfonylamino)propanoate
CID 103493750
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
(2S)-2-amino-N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]propanamide
CID 119279126
3-chloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598861
3-chloro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836329
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
methyl 2-chloro-3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 103493543
methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate
CID 103492346

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 103493751) is methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate is COC(=O)C(Br)CNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is AJGXCIMTQGHXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-17-10(14)9(11)6-13-18(15,16)8-4-2-3-7(12)5-8/h2-5,9,13H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate?
methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 356.63 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 103493751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).