[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate

C24H23NO3S — CID 7604677

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C24H23NO3S/c26-23(25-15-16-29-21-12-5-2-6-13-21)18-28-24(27)22-14-8-7-11-20(22)17-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,25,26)
InChIKeyGGOKXSXUYPNIIT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.34
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate (PubChem CID 7604677) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
PubChem CID7604677
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
SMILESO=C(COC(=O)c1ccccc1Cc1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C24H23NO3S/c26-23(25-15-16-29-21-12-5-2-6-13-21)18-28-24(27)22-14-8-7-11-20(22)17-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,25,26)
InChIKeyGGOKXSXUYPNIIT-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 8953511
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-benzylbenzoate
CID 2651243
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645
ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
CID 9371413
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate (CID 7604677) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate is O=C(COC(=O)c1ccccc1Cc1ccccc1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate?
The InChIKey is GGOKXSXUYPNIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-23(25-15-16-29-21-12-5-2-6-13-21)18-28-24(27)22-14-8-7-11-20(22)17-19-9-3-1-4-10-19/h1-14H,15-18H2,(H,25,26).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate has a molecular weight of 405.52 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate is sourced from PubChem (CID 7604677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).