[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate

C18H18ClNO3S — CID 2346651

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)NCCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-24-14-7-8-16(19)15(11-14)18(22)23-12-17(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyQKBLXUXLGODUPX-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.58
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2346651) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2346651
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)NCCc2ccccc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-24-14-7-8-16(19)15(11-14)18(22)23-12-17(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyQKBLXUXLGODUPX-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012411
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2338048
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
N-(2-aminoethyl)-2-chloro-5-methylsulfanyl-N-(2-phenylethyl)benzamide
CID 120886368
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701760

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2346651) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)NCCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is QKBLXUXLGODUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-24-14-7-8-16(19)15(11-14)18(22)23-12-17(21)20-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 363.87 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2346651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).