ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate

C13H18BrNO4S — CID 60521021

IUPACethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyAZOHNXQPEQFODY-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate

ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate (PubChem CID 60521021) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
PubChem CID60521021
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Nameethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyAZOHNXQPEQFODY-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
2-[(3-bromophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 61060306
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[propyl(1H-pyrazol-4-ylsulfonyl)amino]acetate
CID 61008222
3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992881
2-[propyl-(3-sulfamoylphenyl)sulfonylamino]acetic acid
CID 61008189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate (CID 60521021) is ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate?
The InChIKey is AZOHNXQPEQFODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate?
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate has a molecular weight of 364.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 60521021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).