ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate

C13H17NO5S — CID 42807608

IUPACethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-3-19-13(16)10-14(9-11(2)15)20(17,18)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyQGGPLHIQFPQOSA-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.83
Rot. Bonds7

About ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate

ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate (PubChem CID 42807608) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
PubChem CID42807608
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-3-19-13(16)10-14(9-11(2)15)20(17,18)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyQGGPLHIQFPQOSA-UHFFFAOYSA-N
XLogP0.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
(2-amino-2-oxoethyl) 2-[benzenesulfonyl(benzyl)amino]acetate
CID 7681594
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate?
The IUPAC name of ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate (CID 42807608) is ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate is CCOC(=O)CN(CC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate?
The InChIKey is QGGPLHIQFPQOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-19-13(16)10-14(9-11(2)15)20(17,18)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate?
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate has a molecular weight of 299.35 g/mol, XLogP of 0.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate is sourced from PubChem (CID 42807608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).