[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H23NO5S — CID 4783453

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(24,25)13-12-20(23)26-14-19(22)21-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,21,22)
InChIKeyZMNSIGOHVYPDGX-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.58
Rot. Bonds8

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 4783453) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID4783453
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(24,25)13-12-20(23)26-14-19(22)21-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,21,22)
InChIKeyZMNSIGOHVYPDGX-UHFFFAOYSA-N
XLogP2.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 4783453) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ZMNSIGOHVYPDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-8-10-18(11-9-15)27(24,25)13-12-20(23)26-14-19(22)21-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 4783453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).