ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate

C15H21NO4S — CID 78978422

IUPACethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-3-11-16(13-15(17)20-4-2)21(18,19)12-10-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
InChIKeyRYXYPXHTTRBBNC-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.61
Rot. Bonds9

About ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate

ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate (PubChem CID 78978422) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
PubChem CID78978422
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-3-11-16(13-15(17)20-4-2)21(18,19)12-10-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
InChIKeyRYXYPXHTTRBBNC-UHFFFAOYSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.61
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-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
CID 78977818
ethyl 2-[[methyl(propan-2-yl)sulfamoyl]-prop-2-enylamino]acetate
CID 78977560
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
3-phenylpropyl 2-[acetyl(prop-2-enyl)amino]acetate
CID 84571932
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(N-sulfamoylanilino)acetate
CID 67139831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate (CID 78978422) is ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate?
The InChIKey is RYXYPXHTTRBBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-11-16(13-15(17)20-4-2)21(18,19)12-10-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3.
What are the key properties of ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate?
ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate has a molecular weight of 311.40 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-phenylethylsulfonyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 78978422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).