methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate

C12H16BrNO4S — CID 65481618

IUPACmethyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO4S/c1-14(8-7-12(15)18-2)19(16,17)11-5-3-10(9-13)4-6-11/h3-6H,7-9H2,1-2H3
InChIKeyJCWVLEJXBAPRPI-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate

methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate (PubChem CID 65481618) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
PubChem CID65481618
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Namemethyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO4S/c1-14(8-7-12(15)18-2)19(16,17)11-5-3-10(9-13)4-6-11/h3-6H,7-9H2,1-2H3
InChIKeyJCWVLEJXBAPRPI-UHFFFAOYSA-N
XLogP1.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
CID 55002182
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
3-[[4-(2-aminoethyl)phenyl]sulfonyl-methylamino]-N-methylpropanamide
CID 106915105
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
4-[(3-methoxy-3-oxopropyl)-methylsulfamoyl]thiophene-2-carboxylic acid
CID 55151125
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
CID 107229626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate (CID 65481618) is methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate?
The InChIKey is JCWVLEJXBAPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-14(8-7-12(15)18-2)19(16,17)11-5-3-10(9-13)4-6-11/h3-6H,7-9H2,1-2H3.
What are the key properties of methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate?
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate has a molecular weight of 350.23 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 65481618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).