[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate

C18H19NO5S — CID 18080788

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-25(22,23)16-10-6-5-9-15(16)18(21)24-13-17(20)19-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyQZMWMBASHGFHEC-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.61
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate (PubChem CID 18080788) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
PubChem CID18080788
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-25(22,23)16-10-6-5-9-15(16)18(21)24-13-17(20)19-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20)
InChIKeyQZMWMBASHGFHEC-UHFFFAOYSA-N
XLogP1.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(benzylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854954
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-oxo-2-(2-phenylethylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18075571
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459175
[2-oxo-2-(2-phenylethylamino)ethyl] pyridine-4-carboxylate
CID 3483038
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16527095
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate (CID 18080788) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate?
The InChIKey is QZMWMBASHGFHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-25(22,23)16-10-6-5-9-15(16)18(21)24-13-17(20)19-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).