ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate

C14H20BrNO4S — CID 65482015

IUPACethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO4S/c1-3-9-16(11-14(17)20-4-2)21(18,19)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyRVYUUDSFLHFEQV-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.55
Rot. Bonds8

About ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate

ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate (PubChem CID 65482015) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
PubChem CID65482015
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Nameethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO4S/c1-3-9-16(11-14(17)20-4-2)21(18,19)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyRVYUUDSFLHFEQV-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.55
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

ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 61008222
ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 4-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)sulfamoyl]benzoate
CID 55729104
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate (CID 65482015) is ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate?
The InChIKey is RVYUUDSFLHFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-3-9-16(11-14(17)20-4-2)21(18,19)13-7-5-12(10-15)6-8-13/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate?
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate has a molecular weight of 378.29 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate is sourced from PubChem (CID 65482015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).