2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C27H31NO4S — CID 16502168

IUPAC2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO4S/c29-25(28-27-15-19-12-20(16-27)14-21(13-19)17-27)18-33-24-9-5-4-8-23(24)26(30)32-11-10-31-22-6-2-1-3-7-22/h1-9,19-21H,10-18H2,(H,28,29)
InChIKeyKUBLEKTWXBNAGD-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.10
Rot. Bonds9

About 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502168) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16502168
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31NO4S/c29-25(28-27-15-19-12-20(16-27)14-21(13-19)17-27)18-33-24-9-5-4-8-23(24)26(30)32-11-10-31-22-6-2-1-3-7-22/h1-9,19-21H,10-18H2,(H,28,29)
InChIKeyKUBLEKTWXBNAGD-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
N-(1-adamantyl)-2-(2-phenoxyethylsulfanyl)acetamide
CID 3768957
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502182
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502249
[2-(1-adamantylamino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653449

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502168) is 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is KUBLEKTWXBNAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c29-25(28-27-15-19-12-20(16-27)14-21(13-19)17-27)18-33-24-9-5-4-8-23(24)26(30)32-11-10-31-22-6-2-1-3-7-22/h1-9,19-21H,10-18H2,(H,28,29).
What are the key properties of 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 465.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).