ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate

C13H16ClNO4S — CID 78977818

IUPACethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h3,5-7,9H,1,4,8,10H2,2H3
InChIKeyQTGFYRLCTSTFMM-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate

ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 78977818) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID78977818
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Nameethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h3,5-7,9H,1,4,8,10H2,2H3
InChIKeyQTGFYRLCTSTFMM-UHFFFAOYSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634
ethyl 3-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097504
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
CID 78978422
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 24661139
ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
CID 78924674
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
ethyl 2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetate
CID 60775299
ethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-enylamino]acetate
CID 115538991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate (CID 78977818) is ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is QTGFYRLCTSTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-3-8-15(10-13(16)19-4-2)20(17,18)12-7-5-6-11(14)9-12/h3,5-7,9H,1,4,8,10H2,2H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 317.79 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78977818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).